U.S. patent application number 14/864973 was filed with the patent office on 2016-03-31 for method of making perfumed goods.
The applicant listed for this patent is The Procter & Gamble Company. Invention is credited to Judith Ann HOLLINGSHEAD, Prakash J. MADHAV, David Thomas STANTON.
Application Number | 20160092661 14/864973 |
Document ID | / |
Family ID | 54256860 |
Filed Date | 2016-03-31 |
United States Patent
Application |
20160092661 |
Kind Code |
A1 |
HOLLINGSHEAD; Judith Ann ;
et al. |
March 31, 2016 |
METHOD OF MAKING PERFUMED GOODS
Abstract
The present invention relates to methods of designing and making
perfumed products and perfume raw materials for use in products and
perfume raw materials selected by such methods and the use of
same.
Inventors: |
HOLLINGSHEAD; Judith Ann;
(Batavia, OH) ; MADHAV; Prakash J.; (Maineville,
OH) ; STANTON; David Thomas; (Hamilton, OH) |
|
Applicant: |
Name |
City |
State |
Country |
Type |
The Procter & Gamble Company |
Cincinnati |
OH |
US |
|
|
Family ID: |
54256860 |
Appl. No.: |
14/864973 |
Filed: |
September 25, 2015 |
Related U.S. Patent Documents
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Application
Number |
Filing Date |
Patent Number |
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62055844 |
Sep 26, 2014 |
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62143862 |
Apr 7, 2015 |
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Current U.S.
Class: |
424/65 ; 510/130;
512/1 |
Current CPC
Class: |
C11D 3/2093 20130101;
C11D 11/0017 20130101; A61K 8/8152 20130101; C11D 3/50 20130101;
G06F 30/23 20200101; A61K 8/11 20130101; A61L 15/28 20130101; A61Q
19/10 20130101; C11D 3/001 20130101; G16C 20/40 20190201; C11B
9/008 20130101; G16C 10/00 20190201; B01J 20/24 20130101; A61L
2300/62 20130101; A61Q 13/00 20130101; A61L 2/18 20130101; C11D
3/2068 20130101; A61Q 19/00 20130101; C11B 9/0061 20130101; G06F
17/11 20130101; A61K 2800/56 20130101; A61L 9/127 20130101; C11D
3/2079 20130101; A61K 8/36 20130101; A61L 15/20 20130101; A61Q
15/00 20130101; C11D 3/2072 20130101; A61K 8/368 20130101; A61Q
5/02 20130101; C11B 9/0076 20130101; C11D 3/184 20130101; C11D
17/0043 20130101; G06F 17/10 20130101; A61K 2800/592 20130101; A61L
9/012 20130101; A61L 9/03 20130101; C11B 9/0015 20130101; A61L
2209/21 20130101; A61K 8/342 20130101; C11B 9/0038 20130101; C11B
9/0042 20130101; A61K 8/31 20130101; A61K 8/34 20130101; A61K
8/4973 20130101; C11B 9/0034 20130101; C11D 3/2096 20130101; A61K
8/35 20130101; C11D 3/2034 20130101; G06Q 99/00 20130101; A61K 8/58
20130101; C11B 9/0019 20130101; A61L 9/01 20130101; C11D 3/222
20130101; A61K 8/361 20130101; A61L 9/122 20130101; C11B 9/0092
20130101; A61K 8/37 20130101; A61K 8/731 20130101; A61K 2800/5922
20130101; C11D 3/0068 20130101; C11D 3/43 20130101; C11D 17/042
20130101; A61K 8/4926 20130101; C11B 9/003 20130101; C11B 9/0049
20130101; D06B 1/02 20130101; C11D 3/30 20130101; C11D 17/06
20130101; A61K 8/33 20130101; A61K 8/498 20130101; A61L 15/46
20130101; C11D 17/047 20130101; C08K 5/0008 20130101; C11B 9/0053
20130101; C11D 3/505 20130101; A61K 8/494 20130101; A61K 8/4966
20130101 |
International
Class: |
G06F 19/00 20060101
G06F019/00; A61Q 15/00 20060101 A61Q015/00; A61K 8/34 20060101
A61K008/34; A61K 8/36 20060101 A61K008/36; G06F 17/10 20060101
G06F017/10; A61K 8/33 20060101 A61K008/33; C11B 9/00 20060101
C11B009/00; A61K 8/35 20060101 A61K008/35; G06Q 99/00 20060101
G06Q099/00; A61Q 19/10 20060101 A61Q019/10; A61K 8/368 20060101
A61K008/368 |
Claims
1. A method comprising: a.) using a malodour reduction value
determined by mathematical modelling to select one or more perfume
raw materials; b.) combining and/or processing said one or more
perfume raw materials with one or more additional materials to form
a product.
2. The method of claim 1, wherein said product is a consumer
product.
3. The method of claim 1 wherein said mathematical modelling
comprises a technique selected from the group consisting of
multiple linear regression, genetic function method, generalized
simulated annealing, principal components regression, non-linear
regression, projection to latent structures regression, neural
networks, support vector machines, logistic regression, ridge
regression, cluster analysis, discriminant analysis, decision
trees, nearest-neighbor classifier, molecular similarity analysis,
and combinations thereof.
4. The method of claim 3 wherein said mathematical modelling
comprises a technique selected from the group consisting of
multiple linear regression, genetic function method, generalized
simulated annealing, principal components regression, non-linear
regression, projection to latent structures regression, neural
networks, support vector machines, logistic regression, ridge
regression and combinations thereof.
5. The method of claim 4 wherein said mathematical modelling
comprises a technique selected from the group consisting of
multiple linear regression, projection to latent structures
regression, neural networks and combinations thereof.
6. The method of claim 5 wherein said mathematical modelling
comprises multiple linear regression.
7. The method of claim 1 wherein said mathematical modelling
comprises entering molecular descriptors into a multiple linear
regression equation.
8. The method of claim 1 wherein said mathematical modelling
provides a malodour reduction value that is the log of the
reciprocal molar response.
9. The method of claim 1 wherein said mathematical modelling is
sufficiently accurate to provide a malodour reduction value of at
least 0.5.
10. The method of claim 1 wherein said mathematical modelling is
sufficiently accurate to provide a malodour reduction value of from
0.5 to about 10.
11. The method of claim 1 wherein said mathematical modelling is
sufficiently accurate to provide a malodour reduction value of from
about 1 to about 10.
12. The method of claim 1 wherein said mathematical modelling is
sufficiently accurate to provide a malodour reduction value of from
about 1 to about 5.
13. The method of claim 1 wherein said mathematical modelling is
sufficiently accurate to provide a Universal malodour reduction
value.
14. The method of claim 1 wherein said one or more additional
materials is selected from the group consisting of surfactants,
color care polymers, deposition aids, surfactant boosting polymers,
pH adjusters, product color stabilizers, preservatives, solvents,
builders, chelating agents, dye transfer inhibiting agents,
dispersants, enzymes, and enzyme stabilizers, catalytic materials,
bleach, bleach activators, polymeric dispersing agents, clay soil
removal/anti-redeposition agents, brighteners, suds suppressors,
dyes, UV absorbers, perfume and perfume delivery systems, structure
elasticizing agents, thickeners/structurants, fabric softeners,
carriers, hydrotropes, oligoamines, processing aids, hueing agents,
pigments and mixtures thereof.
15. The method of claim 2 wherein said consumer product is selected
from the group consisting of baby care, beauty care, fabric &
home care, family care, feminine care, health care, snack and/or
beverage products or devices.
16. The method of claim 1, wherein the said mathematical method
uses the one or more of the following equations: a)
MORV=-8.5096+2.8597.times.(dxp9)+1.1253.times.(knotpv)-0.34484.times.(e1C-
2O2)-0.00046231.times.(idw)+3.3509.times.(idcbar)+0.11158.times.(n2pag22);
b)
MORV=-5.2917+2.1741.times.(dxvp5)-2.6595.times.(dxvp8)+0.45297.times.(-
e1C2C2d)-0.6202.times.(c1C2O2)+1.3542.times.(CdCH2)+0.68105.times.(CaasC)+-
1.7129.times.(idcbar); c)
MORV=-0.0035+0.8028.times.(SHCsatu)+2.1673.times.(xvp7)-1.3507.times.(c1C-
1C3d)+0.61496.times.(c1C1O2)+0.00403.times.(idc)-0.23286.times.(nd2);
and d)
MORV=-0.9926-0.03882.times.(SdO)+0.1869.times.(Ssp3OH)+2.1847.times.(x-
p7)+0.34344.times.(e1C3O2)-0.45767.times.(c1C2C3)+0.7684.times.(CKetone).
17. A consumer product produced by the method of claim 1.
Description
FIELD OF THE INVENTION
[0001] The present invention relates to methods of designing and
making perfumed products and perfume raw materials for use in
products and perfume raw materials selected by such methods and the
use of same.
BACKGROUND OF THE INVENTION
[0002] Perfumed products are typically designed and/or formulated
using empirical methods or basic modeling methodologies. Such
efforts are time consuming, expensive and, in the case of empirical
methodologies, generally do not result in optimum
designs/formulations as not all components and parameters can be
considered. Furthermore, aspects of such methods may be limited to
existing components. Thus, there is a need for an effective and
efficient methodology that obviates the short comings of such
methods. The modeling systems described herein meet the
aforementioned need as they can be used to determine the malodour
reduction capability of perfume raw materials that can be used to
produce new and superior perfumed products. In addition, such
modeling systems are faster and more efficient.
SUMMARY OF THE INVENTION
[0003] The present invention relates to methods of designing and
making perfumed products and perfume raw materials for use in
products and perfume raw materials selected by such methods and the
use of same.
DETAILED DESCRIPTION OF THE INVENTION
Definitions
[0004] As used herein, "MORV" means malodour reduction value.
[0005] As used herein, Universal malodour reduction value means
for, a material respective material, all four MORV equations yield
a value of at least 0.5.
[0006] As used herein "product" means a perfume delivery system
and/or a consumer product.
[0007] As used herein "consumer products" includes, unless
otherwise indicated, articles, baby care, beauty care, fabric &
home care, family care, feminine care, health care, snack and/or
beverage products or devices intended to be used or consumed in the
form in which it is sold, and is not intended for subsequent
commercial manufacture or modification. Such products include but
are not limited to home decor, batteries, diapers, bibs, wipes;
products for and/or methods relating to treating hair (human, dog,
and/or cat), including bleaching, coloring, dyeing, conditioning,
shampooing, styling; deodorants and antiperspirants; personal
cleansing; cosmetics; skin care including application of creams,
lotions, and other topically applied products for consumer use; and
shaving products, products for and/or methods relating to treating
fabrics, hard surfaces and any other surfaces in the area of fabric
and home care, including: air care, car care, dishwashing, fabric
conditioning (including softening), laundry detergency, laundry and
rinse additive and/or care, hard surface cleaning and/or treatment,
and other cleaning for consumer or institutional use; products
and/or methods relating to bath tissue, facial tissue, paper
handkerchiefs, and/or paper towels; tampons, feminine napkins;
products and/or methods relating to oral care including
toothpastes, tooth gels, tooth rinses, denture adhesives, tooth
whitening; over-the-counter health care including cough and cold
remedies, pain relievers, pet health and nutrition, and water
purification; processed food products intended primarily for
consumption between customary meals or as a meal accompaniment
(non-limiting examples include potato chips, tortilla chips,
popcorn, pretzels, corn chips, cereal bars, vegetable chips or
crisps, snack mixes, party mixes, multigrain chips, snack crackers,
cheese snacks, pork rinds, corn snacks, pellet snacks, extruded
snacks and bagel chips); and coffee and cleaning and/or treatment
compositions.
[0008] As used herein, the term "cleaning and/or treatment
composition" includes, unless otherwise indicated, tablet, granular
or powder-form all-purpose or "heavy-duty" washing agents,
especially cleaning detergents; liquid, gel or paste-form
all-purpose washing agents, especially the so-called heavy-duty
liquid types; liquid fine-fabric detergents; hand dishwashing
agents or light duty dishwashing agents, especially those of the
high-foaming type; machine dishwashing agents, including the
various tablet, granular, liquid and rinse-aid types for household
and institutional use; liquid cleaning and disinfecting agents,
including antibacterial hand-wash types, cleaning bars,
mouthwashes, denture cleaners, car or carpet shampoos, bathroom
cleaners; hair shampoos and hair-rinses; shower gels and foam baths
and metal cleaners; as well as cleaning auxiliaries such as bleach
additives and "stain-stick" or pre-treat types.
[0009] As used herein, the term "situs" includes paper products,
fabrics, garments and hard surfaces.
[0010] As used herein, the articles "a", "an", and "the" when used
in a claim, are understood to mean one or more of what is claimed
or described.
[0011] Unless otherwise noted, all component or composition levels
are in reference to the active level of that component or
composition, and are exclusive of impurities, for example, residual
solvents or by-products, which may be present in commercially
available sources.
[0012] All percentages and ratios are calculated by weight unless
otherwise indicated. All percentages and ratios are calculated
based on the total composition unless otherwise indicated.
[0013] It should be understood that every maximum numerical
limitation given throughout this specification includes every lower
numerical limitation, as if such lower numerical limitations were
expressly written herein. Every minimum numerical limitation given
throughout this specification will include every higher numerical
limitation, as if such higher numerical limitations were expressly
written herein. Every numerical range given throughout this
specification will include every narrower numerical range that
falls within such broader numerical range, as if such narrower
numerical ranges were all expressly written herein.
Products
[0014] A method comprising: [0015] a.) using an malodour reduction
value determined by mathematical modelling to select one or more
perfume raw materials; [0016] b.) combining and/or processing said
one or more perfume raw materials with one or more additional
materials to form a product. is disclosed.
[0017] Preferably, said product is a consumer product.
[0018] Preferably, said mathematical modelling comprises a
technique selected from the group consisting of multiple linear
regression, genetic function method, generalized simulated
annealing, principal components regression, non-linear regression,
projection to latent structures regression, neural networks,
support vector machines, logistic regression, ridge regression,
cluster analysis, discriminant analysis, decision trees,
nearest-neighbor classifier, molecular similarity analysis, and
combinations thereof.
[0019] Preferably, said mathematical modelling comprises a
technique selected from the group consisting of multiple linear
regression, genetic function method, generalized simulated
annealing, principal components regression, non-linear regression,
projection to latent structures regression, neural networks,
support vector machines, logistic regression, ridge regression and
combinations thereof.
[0020] Preferably, said mathematical modelling comprises a
technique selected from the group consisting of multiple linear
regression, projection to latent structures regression, neural
networks and combinations thereof.
[0021] Preferably, said mathematical modelling comprises multiple
linear regression.
[0022] Preferably, said mathematical modelling comprises entering
molecular descriptors into a linear regression equation.
[0023] Preferably, said mathematical modelling provides a malodour
reduction value that is the log of the reciprocal molar
response.
[0024] Preferably, said mathematical modelling is sufficiently
accurate to provide a malodour reduction value of at least 0.5,
preferably from 0.5 to about 10, more preferably from about 1 to
about 10, most preferably from about 1 to about 5.
[0025] Preferably, said mathematical modelling is sufficiently
accurate to provide a Universal malodour reduction value.
[0026] Preferably, said mathematical method uses the one or more of
the following equations: [0027] a)
MORV=-8.5096+2.8597.times.(dxp9)+1.1253.times.(knotpv)-0.34484.times.(e1C-
2O2)-0.00046231.times.(idw)+3.3509.times.(idcbar)+0.11158.times.(n2pag22);
[0028] b)
MORV=-5.2917+2.1741.times.(dxvp5)-2.6595.times.(dxvp8)+0.45297.-
times.(e1C2C2d)-0.6202.times.(c1C2O2)+1.3542.times.(CdCH2)+0.68105.times.(-
CaasC)+1.7129.times.(idcbar); [0029] c)
MORV=-0.0035+0.8028.times.(SHCsatu)+2.1673.times.(xvp7)-1.3507.times.(c1C-
1C3d)+0.61496.times.(c1C1O2)+0.00403.times.(idc)-0.23286.times.(nd2);
and [0030] d)
MORV=-0.9926-0.03882.times.(SdO)+0.1869.times.(Ssp3OH)+2.1847.t-
imes.(xp7)+0.34344.times.(e1C3O2)-0.45767.times.(c1C2C3)+0.7684.times.(CKe-
tone).
[0031] Preferably, said one or more additional materials is
selected from the group consisting of surfactants, color care
polymers, deposition aids, surfactant boosting polymers, pH
adjusters, product color stabilizers, preservatives, solvents,
builders, chelating agents, dye transfer inhibiting agents,
dispersants, enzymes, and enzyme stabilizers, catalytic materials,
bleach, bleach activators, polymeric dispersing agents, clay soil
removal/anti-redeposition agents, brighteners, suds suppressors,
dyes, UV absorbers, perfume and perfume delivery systems, structure
elasticizing agents, thickeners/structurants, fabric softeners,
carriers, hydrotropes, oligoamines, processing aids, hueing agents,
pigments and mixtures thereof.
[0032] Preferably, said consumer product is selected from the group
consisting of baby care, beauty care, fabric & home care,
family care, feminine care, health care, snack and/or beverage
products or devices.
[0033] Preferably, said consumer product may comprise from about
0.00025% to about 30% of a perfume made using the information
provided by the models disclosed herein.
[0034] Preferably, a consumer product produced by any method
disclosed herein is disclosed method.
Additional Materials For Products
[0035] While not essential for the purposes of the present
invention, the non-limiting list of materials illustrated
hereinafter are suitable for use in the instant products and may be
desirably incorporated in certain embodiments of the invention, for
example to assist or enhance cleaning performance, for treatment of
the substrate to be cleaned, or to modify the aesthetics of the
cleaning composition as is the case with colorants, dyes or the
like. The precise nature of these additional components, and levels
of incorporation thereof, will depend on the physical form of the
product and the nature of the operation for which it is to be used.
Suitable adjunct materials include, but are not limited to,
surfactants, color care polymers, deposition aids, surfactant
boosting polymers, pH adjusters, product color stabilizers,
preservatives, solvents, builders, chelating agents, dye transfer
inhibiting agents, dispersants, enzymes, and enzyme stabilizers,
catalytic materials, bleach, bleach activators, polymeric
dispersing agents, clay soil removal/anti-redeposition agents,
brighteners, suds suppressors, dyes, UV absorbers, perfume and
perfume delivery systems, structure elasticizing agents,
thickeners/structurants, fabric softeners, carriers, hydrotropes,
oligoamines, processing aids, hueing agents, pigments.
[0036] As stated, not all of the aforementioned materials are
required for the aforementioned products. Thus, certain embodiments
of Applicants' products do not contain one or more of the following
materials: surfactants, color care polymers, deposition aids,
surfactant boosting polymers, pH adjusters, product color
stabilizers, preservatives, solvents, builders, chelating agents,
dye transfer inhibiting agents, dispersants, enzymes, and enzyme
stabilizers, catalytic materials, bleach, bleach activators,
polymeric dispersing agents, clay soil removal/anti-redeposition
agents, brighteners, suds suppressors, dyes, UV absorbers, perfume
and perfume delivery systems, structure elasticizing agents,
thickeners/structurants, fabric softeners, carriers, hydrotropes,
oligoamines, processing aids, hueing agents, pigments. However,
when one or more of said materials are present, such one or more
materials may be present as detailed below:
[0037] Bleaching Agents--Bleaching agents other than bleaching
catalysts include photobleaches, bleach activators, hydrogen
peroxide, sources of hydrogen peroxide, preformed peracids.
Examples of suitable bleaching agents include anhydrous sodium
perborate (mono or tetra hydrate), anhydrous sodium percarbonate,
tetraacetyl ethylene diamine, nonanoyloxybenzene sulfonate,
sulfonated zinc phtalocyanine and mixtures thereof.
[0038] When a bleaching agent is used, the compositions of the
present invention may comprise from about 0.1% to about 50% or even
from about 0.1% to about 25% bleaching agent by weight of the
subject cleaning composition.
[0039] Surfactants--The compositions according to the present
invention may comprise a surfactant or surfactant system wherein
the surfactant can be selected from nonionic surfactants, anionic
surfactants, cationic surfactants, ampholytic surfactants,
zwitterionic surfactants, semi-polar nonionic surfactants and
mixtures thereof.
[0040] The surfactant is typically present at a level of from about
0.1% to about 60%, from about 1% to about 50% or even from about 5%
to about 40% by weight of the subject composition.
[0041] Builders--The compositions of the present invention may
comprise one or more detergent builders or builder systems. When a
builder is used, the subject composition will typically comprise at
least about 1%, from about 5% to about 60% or even from about 10%
to about 40% builder by weight of the subject composition.
[0042] Builders include, but are not limited to, the alkali metal,
ammonium and alkanolammonium salts of polyphosphates, alkali metal
silicates, alkaline earth and alkali metal carbonates,
aluminosilicate builders and polycarboxylate compounds. ether
hydroxypolycarboxylates, copolymers of maleic anhydride with
ethylene or vinyl methyl ether, 1,3,5-trihydroxy
benzene-2,4,6-trisulphonic acid, and carboxymethyloxysuccinic acid,
the various alkali metal, ammonium and substituted ammonium salts
of polyacetic acids such as ethylenediamine tetraacetic acid and
nitrilotriacetic acid, as well as polycarboxylates such as mellitic
acid, succinic acid, citric acid, oxydisuccinic acid, polymaleic
acid, benzene 1,3,5-tricarboxylic acid, carboxymethyloxysuccinic
acid, and soluble salts thereof.
[0043] Chelating Agents--The compositions herein may contain a
chelating agent. Suitable chelating agents include copper, iron
and/or manganese chelating agents and mixtures thereof.
[0044] When a chelating agent is used, the composition may comprise
from about 0.1% to about 15% or even from about 3.0% to about 10%
chelating agent by weight of the subject composition.
[0045] Dye Transfer Inhibiting Agents--The compositions of the
present invention may also include one or more dye transfer
inhibiting agents. Suitable polymeric dye transfer inhibiting
agents include, but are not limited to, polyvinylpyrrolidone
polymers, polyamine N-oxide polymers, copolymers of
N-vinylpyrrolidone and N-vinylimidazole, polyvinyloxazolidones and
polyvinylimidazoles or mixtures thereof.
[0046] When present in a subject composition, the dye transfer
inhibiting agents may be present at levels from about 0.0001% to
about 10%, from about 0.01% to about 5% or even from about 0.1% to
about 3% by weight of the composition.
[0047] Dispersants--The compositions of the present invention can
also contain dispersants. Suitable water-soluble organic materials
include the homo- or co-polymeric acids or their salts, in which
the polycarboxylic acid comprises at least two carboxyl radicals
separated from each other by not more than two carbon atoms.
[0048] Enzymes--The compositions can comprise one or more enzymes
which provide cleaning performance and/or fabric care benefits.
Examples of suitable enzymes include, but are not limited to,
hemicellulases, peroxidases, proteases, cellulases, xylanases,
lipases, phospholipases, esterases, cutinases, pectinases,
mannanases, pectate lyases, keratanases, reductases, oxidases,
phenoloxidases, lipoxygenases, ligninases, pullulanases, tannases,
pentosanases, malanases, B-glucanases, arabinosidases,
hyaluronidase, chondroitinase, laccase, and amylases, or mixtures
thereof. A typical combination is an enzyme cocktail that comprises
a protease, lipase, cutinase and/or cellulase in conjunction with
amylase.
[0049] When present in a cleaning composition, the aforementioned
adjunct enzymes may be present at levels from about 0.00001% to
about 2%, from about 0.0001% to about 1% or even from about 0.001%
to about 0.5% enzyme protein by weight of the composition.
[0050] Enzyme Stabilizers--Enzymes for use in detergents can be
stabilized by various techniques. The enzymes employed herein can
be stabilized by the presence of water-soluble sources of calcium
and/or magnesium ions in the finished compositions that provide
such ions to the enzymes. In case of aqueous compositions
comprising protease, a reversible protease inhibitor can be added
to further improve stability.
[0051] Catalytic Metal Complexes--Applicants' compositions may
include catalytic metal complexes. One type of metal-containing
bleach catalyst is a catalyst system comprising a transition metal
cation of defined bleach catalytic activity, such as copper, iron,
titanium, ruthenium, tungsten, molybdenum, or manganese cations, an
auxiliary metal cation having little or no bleach catalytic
activity, such as zinc or aluminium cations, and a sequestrate
having defined stability constants for the catalytic and auxiliary
metal cations, particularly ethylenediaminetetraacetic acid,
ethylenediaminetetra (methylenephosphonic acid) and water-soluble
salts thereof. Such catalysts are disclosed in U.S. Pat. No.
4,430,243.
[0052] If desired, the compositions herein can be catalyzed by
means of a manganese compound. Such compounds and levels of use are
well known in the art and include, for example, the manganese-based
catalysts disclosed in U.S. Pat. No. 5,576,282.
[0053] Cobalt bleach catalysts useful herein are known, and are
described, for example, in U.S. Pat. No. 5,597,936; U.S. Pat. No.
5,595,967. Such cobalt catalysts are readily prepared by known
procedures, such as taught for example in U.S. Pat. No. 5,597,936,
and U.S. Pat. No. 5,595,967.
[0054] Compositions herein may also suitably include a transition
metal complex of a macropolycyclic rigid ligand--abbreviated as
"MRL". As a practical matter, and not by way of limitation, the
compositions and processes herein can be adjusted to provide on the
order of at least one part per hundred million of the active MRL
species in the aqueous washing medium, and will typically provide
from about 0.005 ppm to about 25 ppm, from about 0.05 ppm to about
10 ppm, or even from about 0.1 ppm to about 5 ppm, of the MRL in
the wash liquor. Suitable transition-metals in the instant
transition-metal bleach catalyst include , for example, manganese,
iron and chromium. Suitable MRL's include
5,12-diethyl-1,5,8,12-tetraazabicyclo[6.6.2]hexadecane.
[0055] Suitable transition metal MRLs are readily prepared by known
procedures, such as taught for example in WO 00/32601, and U.S.
Pat. No. 6,225,464.
[0056] Solvents--Suitable solvents include water and other solvents
such as lipophilic fluids. Examples of suitable lipophilic fluids
include siloxanes, other silicones, hydrocarbons, glycol ethers,
glycerine derivatives such as glycerine ethers, perfluorinated
amines, perfluorinated and hydrofluoroether solvents,
low-volatility nonfluorinated organic solvents, diol solvents,
other environmentally-friendly solvents and mixtures thereof.
[0057] Hueing Dye--The liquid laundry detergent composition may
comprise a hueing dye. The hueing dyes employed in the present
laundry care compositions may comprise polymeric or non-polymeric
dyes, organic or inorganic pigments, or mixtures thereof.
Preferably the hueing dye comprises a polymeric dye, comprising a
chromophore constituent and a polymeric constituent. The
chromophore constituent is characterized in that it absorbs light
in the wavelength range of blue, red, violet, purple, or
combinations thereof upon exposure to light. Preferably, the
chromophore constituent exhibits an absorbance spectrum maximum
from about 520 nanometers to about 640 nanometers in water and/or
methanol, and in another aspect, from about 560 nanometers to about
610 nanometers in water and/or methanol.
[0058] Although any suitable chromophore may be used, the dye
chromophore is preferably selected from benzodifuranes, methine,
triphenylmethanes, napthalimides, pyrazole, napthoquinone,
anthraquinone, azo, oxazine, azine, xanthene, triphenodioxazine and
phthalocyanine dye chromophores. Mono and di-azo dye chromophores
are may be preferred.
[0059] The hueing dye may comprise a dye polymer comprising a
chromophore covalently bound to one or more of at least three
consecutive repeat units. It should be understood that the repeat
units themselves do not need to comprise a chromophore. The dye
polymer may comprise at least 5, or at least 10, or even at least
20 consecutive repeat units.
[0060] The repeat unit can be derived from an organic ester such as
phenyl dicarboxylate in combination with an oxyalkyleneoxy and a
polyoxyalkyleneoxy. Repeat units can be derived from alkenes,
epoxides, aziridine, carbohydrate including the units that comprise
modified celluloses such as hydroxyalkylcellulose; hydroxypropyl
cellulose; hydroxypropyl methylcellulose; hydroxybutyl cellulose;
and, hydroxybutyl methylcellulose or mixtures thereof. The repeat
units may be derived from alkenes, or epoxides or mixtures thereof.
The repeat units may be C.sub.2-C.sub.4 alkyleneoxy groups,
sometimes called alkoxy groups, preferably derived from
C.sub.2-C.sub.4 alkylene oxide. The repeat units may be
C.sub.2-C.sub.4 alkoxy groups, preferably ethoxy groups.
[0061] For the purposes of the present invention, the at least
three consecutive repeat units form a polymeric constituent. The
polymeric constituent may be covalently bound to the chromophore
group, directly or indirectly via a linking group. Examples of
suitable polymeric constituents include polyoxyalkylene chains
having multiple repeating units. Preferably, the polymeric
constituents include polyoxyalkylene chains having from 2 to about
30 repeating units, from 2 to about 20 repeating units, from 2 to
about 10 repeating units or even from about 3 or 4 to about 6
repeating units. Non-limiting examples of polyoxyalkylene chains
include ethylene oxide, propylene oxide, glycidol oxide, butylene
oxide and mixtures thereof.
[0062] Perfume Delivery Technologies--The fluid fabric enhancer
compositions may comprise one or more perfume delivery technologies
that stabilize and enhance the deposition and release of perfume
ingredients from treated substrate. Such perfume delivery
technologies can also be used to increase the longevity of perfume
release from the treated substrate. Perfume delivery technologies,
methods of making certain perfume delivery technologies and the
uses of such perfume delivery technologies are disclosed in US
2007/0275866 A1.
[0063] Preferably, the fluid fabric enhancer composition may
comprise from about 0.001% to about 20%, or from about 0.01% to
about 10%, or from about 0.05% to about 5%, or even from about 0.1%
to about 0.5% by weight of the perfume delivery technology.
Preferably, said perfume delivery technologies may be selected from
the group consisting of: perfume microcapsules, pro-perfumes,
polymer particles, functionalized silicones, polymer assisted
delivery, molecule assisted delivery, fiber assisted delivery,
amine assisted delivery, cyclodextrins, starch encapsulated accord,
zeolite and inorganic carrier, and mixtures thereof: Preferably,
said perfume delivery technology may comprise microcapsules formed
by at least partially surrounding a benefit agent with a wall
material. Said benefit agent may include materials selected from
the group consisting of perfumes such as
3-(4-t-butylphenyl)-2-methyl propanal,
3-(4-t-butylphenyl)-propanal,
3-(4-isopropylphenyl)-2-methylpropanal,
3-(3,4-methylenedioxyphenyl)-2-methylpropanal, and
2,6-dimethyl-5-heptenal, alpha-damascone, beta-damascone,
gamma-damascone, beta-damascenone,
6,7-dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone,
methyl-7,3-dihydro-2H-1,5-benzodioxepine-3-one,
2-[2-(4-methyl-3-cyclohexenyl-1-yl)propyl]cyclopentan-2-one,
2-sec-butylcyclohexanone, and beta-dihydro ionone, linalool,
ethyllinalool, tetrahydrolinalool, and dihydromyrcenol; silicone
oils, waxes such as polyethylene waxes; essential oils such as fish
oils, jasmine, camphor, lavender; skin coolants such as menthol,
methyl lactate; vitamins such as Vitamin A and E; sunscreens;
glycerine; catalysts such as manganese catalysts or bleach
catalysts; bleach particles such as perborates; silicon dioxide
particles; antiperspirant actives; cationic polymers and mixtures
thereof. Suitable benefit agents can be obtained from Givaudan
Corp. of Mount Olive, N.J., USA, International Flavors &
Fragrances Corp. of South Brunswick, N.J., USA, or Quest Corp. of
Naarden, Netherlands. Preferably, the microcapsule wall material
may comprise: melamine, polyacrylamide, silicones, silica,
polystyrene, polyurea, polyurethanes, polyacrylate based materials,
gelatin, styrene malic anhydride, polyamides, and mixtures thereof.
Preferably, said melamine wall material may comprise melamine
crosslinked with formaldehyde, melamine-dimethoxyethanol
crosslinked with formaldehyde, and mixtures thereof. Preferably,
said polystyrene wall material may comprise polyestyrene
cross-linked with divinylbenzene. Preferably, said polyurea wall
material may comprise urea crosslinked with formaldehyde, urea
crosslinked with gluteraldehyde, and mixtures thereof. Preferably,
said polyacrylate based materials may comprise polyacrylate formed
from methylmethacrylate/dimethylaminomethyl methacrylate,
polyacrylate formed from amine acrylate and/or methacrylate and
strong acid, polyacrylate formed from carboxylic acid acrylate
and/or methacrylate monomer and strong base, polyacrylate formed
from an amine acrylate and/or methacrylate monomer and a carboxylic
acid acrylate and/or carboxylic acid methacrylate monomer, and
mixtures thereof. Preferably, the perfume microcapsule may be
coated with a deposition aid, a cationic polymer, a non-ionic
polymer, an anionic polymer, or mixtures thereof. Suitable polymers
may be selected from the group consisting of:
polyvinylformaldehyde, partially hydroxylated
polyvinylformaldehyde, polyvinylamine, polyethyleneimine,
ethoxylated polyethyleneimine, polyvinylalcohol, polyacrylates, and
combinations thereof. Suitable deposition aids are described above
and in the section titled "Deposition Aid". Preferably, the
microcapsule may be a perfume microcapsule. Preferably, one or more
types of microcapsules, for example two microcapsules types having
different perfume benefit agents may be used.
[0064] Preferably, said perfume delivery technology may comprise an
amine reaction product (ARP) or a thio reaction product. One may
also use "reactive" polymeric amines and or polymeric thios in
which the amine and/or thio functionality is pre-reacted with one
or more PRMs to form a reaction product. Typically the reactive
amines are primary and/or secondary amines, and may be part of a
polymer or a monomer (non-polymer). Such ARPs may also be mixed
with additional PRMs to provide benefits of polymer-assisted
delivery and/or amine-assisted delivery. Nonlimiting examples of
polymeric amines include polymers based on polyalkylimines, such as
polyethyleneimine (PEI), or polyvinylamine (PVAm). Nonlimiting
examples of monomeric (non-polymeric) amines include hydroxyl
amines, such as 2-aminoethanol and its alkyl substituted
derivatives, and aromatic amines such as anthranilates. The ARPs
may be premixed with perfume or added separately in leave-on or
rinse-off applications. In another aspect, a material that contains
a heteroatom other than nitrogen and/or sulfur, for example oxygen,
phosphorus or selenium, may be used as an alternative to amine
compounds. In yet another aspect, the aforementioned alternative
compounds can be used in combination with amine compounds. In yet
another aspect, a single molecule may comprise an amine moiety and
one or more of the alternative heteroatom moieties, for example,
thiols, phosphines and selenols. The benefit may include improved
delivery of perfume as well as controlled perfume release. Suitable
ARPs as well as methods of making same can be found in USPA
2005/0003980 A1 and U.S. Pat. No. 6,413,920 B1.
Processes of Making Cleaning and/or Treatment Compositions
[0065] The cleaning compositions of the present invention can be
formulated into any suitable form and prepared by any process
chosen by the formulator, non-limiting examples of which are
described in Applicants examples and in U.S. Pat. No. 5,879,584;
U.S. Pat. No. 5,691,297; U.S. Pat. No. 5,574,005; U.S. Pat. No.
5,569,645; U.S. Pat. No. 5,565,422; U.S. Pat. No. 5,516,448; U.S.
Pat. No. 5,489,392; U.S. Pat. No. 5,486,303 all of which are
incorporated herein by reference.
Method of Use
[0066] The products of the present invention may be used in any
conventional manner. In short, they may be used in the same manner
as consumer products that are designed and produced by conventional
methods and processes. For example, cleaning and/or treatment
compositions of the present invention can be used to clean and/or
treat a situs inter alia a surface or fabric. Typically at least a
portion of the situs is contacted with an embodiment of Applicants'
composition, in neat form or diluted in a wash liquor, and then the
situs is optionally washed and/or rinsed. For purposes of the
present invention, washing includes but is not limited to,
scrubbing, and mechanical agitation. The fabric may comprise any
fabric capable of being laundered in normal consumer use
conditions. Cleaning solutions that comprise the disclosed cleaning
compositions typically have a pH of from about 5 to about 10.5.
Such compositions are typically employed at concentrations of from
about 500 ppm to about 15,000 ppm in solution. When the wash
solvent is water, the water temperature typically ranges from about
5.degree. C. to about 90.degree. C. and, when the situs comprises a
fabric, the water to fabric mass ratio is typically from about 1:1
to about 100:1.
EXAMPLES
[0067] The MORV models require the execution of the winMolconn
program, version 1.1.2.1 (Hall Associates Consulting,
http://www.molconn.com/index.html). The following is a description
of how to execute the program and generate the required
descriptors.
[0068] Computing Molecular Structure Descriptors using winMolconn:
[0069] 1) Assemble the molecular structure for one or more perfume
ingredients in the form of a MACCS Structure-Data File, also called
an SDF file, or as a SMILES file [0070] 2) Using version 1.1.2.1 of
the winMolconn program, running on an appropriate computer, compute
the full complement of molecular descriptors that are available
from the program, using the SDF or SMILES file described above as
input. [0071] a. The output of winMolconn is in the form of an
ASCII text file, typically space delimited, containing the
structure identifiers in the first column and respective molecular
descriptors in the remaining columns for each structure in the
input file. [0072] 3) Parse the text file into columns using
Excel.RTM. or some other appropriate technique. Each column
contains a single descriptor value for each of the molecular
structures in the input. The molecular descriptor labels are found
on the first row of the resulting table. [0073] 4) Find and extract
the descriptor columns, identified by the molecular descriptor
label, corresponding to the inputs required for each model. [0074]
a. Note that the winMolconn molecular descriptor labels are
case-sensitive.
[0075] Each MORV model may be in the form of a simple multi-variate
algebraic equation. [0076] 1) Computing the MORV value of perfume
raw materials for malodour arising from carboxylic acids: [0077] a.
For each perfume raw material of interest: [0078] i. Using the
winMolconn program (version 1.1.2.1), compute the full complement
of available molecular descriptors. [0079] ii. From the output of
winMolconn, extract values of the following molecular descriptors:
dxvp9, knotpv, e1C2O2, idw, idcbar, and n2pag22. Note that these
descriptor labels are case-sensitive. [0080] iii. Using Equation 1,
compute the MORV value by substituting the computed winMolconn
descriptors values for the corresponding labels shown in the
equation.
[0080]
MORV=-8.5096+2.8597.times.(dxp9)+1.1253.times.(knotpv)-0.34484.ti-
mes.(e1C2O2)-0.00046231.times.(idw)+3.3509.times.(idcbar)+0.11158.times.(n-
2pag22) Equation 1 [0081] 2) Computing the MORV value of perfume
raw materials malodours arising from amines: [0082] a. For each
perfume raw material of interest: [0083] i. Using the winMolconn
program (version 1.1.2.1), compute the full complement of available
molecular descriptors. [0084] ii. From the output of winMolconn,
extract values of the following molecular descriptors: dxvp5,
dxvp8, e1C2C2d, c1C202, CdCH2, CaasC, and idcbar. Note that these
labels are case-sensitive. [0085] iii. Using Equation 2, compute
the MORV value by substituting the computed winMolconn descriptors
values for the corresponding labels shown in the equation.
[0085]
MORV=-5.2917+2.1741.times.(dxvp5)-2.6595.times.(dxvp8)+0.45297.ti-
mes.(e1c2C2d)-0.6202.times.(c1C2O2)+1.3542.times.(CdCH2)+0.68105.times.(Ca-
asC)+1.7129.times.(idcbar) Equation 2 [0086] 3) Computing the MORV
value of perfume raw materials malodour arising from organic sulfur
compounds: [0087] a. For each perfume raw material of interest:
[0088] i. Using the winMolconn program (version 1.1.2.1), compute
the full complement of available molecular descriptors. [0089] ii.
From the output of winMolconn, extract values of the following
molecular descriptors: SHCsatu, xvp7, c1C1C3d, c1C1O2, idc, and
nd2. Note that these labels are case-sensitive. [0090] iii. Using
Equation 3, compute the MORV value by substituting the computed
winMolconn descriptors values for the corresponding labels shown in
the equation.
[0090]
MORV=-0.035+0.8028.times.(SHCsatu)+2.1673.times.(xvp7)-1.3507.tim-
es.(c1C1C3d)+0.61496.times.(c1C1O2)+0.00403.times.(idc)-0.23286.times.(nd2-
) Equation 3 [0091] 4) Computing the MORV value of perfume raw
materials for malodours arising from compounds containing an indole
moiety: [0092] a. For each perfume raw material of interest: [0093]
i. Using the winMolconn program (version 1.1.2.1), compute the full
complement of available molecular descriptors. [0094] ii. From the
output of winMolconn, extract values of the following molecular
descriptors: SdO, Ssp3OH, xp7, e1C3O2, c1C2C3, and CKetone. Note
that these labels are case-sensitive. [0095] iii. Using Equation 4,
compute the MORV value by substituting the computed winMolconn
descriptors values for the corresponding labels shown in the
equation.
[0095]
MORV=-0.9926-0.03882.times.(SdO)+0.1869.times.(Ssp3OH)+2.1847.tim-
es.(xp7)+0.34344.times.(e1C3O2)-0.45767.times.(c1C2C3)+0.7684.times.(CKeto-
ne) Equation 4
Example Calculations
Example 1
Selecting Perfume Ingredients Having Desirable Malodour Reduction
Values
[0096] The structures of the following perfume raw materials (PRMs)
are entered into a ChemBioFinder.TM. database by sketching or by
importing the structures from a compatible file format:
(3R,3aS,7S,8aS)-3,8,8-trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazule-
ne;
(1S,4aR,8aR)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthale-
ne;
(1R,4S,4aR,8aR)-4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydrona-
phthalen-1-ol; (1S,2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl
isobutyrate;
(3R,3aS,6R,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulen-3-y-
l formate;
(3R,3aS,6R,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methano-
azulen-6-yl acetate;
(Z)-3-methyl-2-(pent-2-en-1-yl)cyclopent-2-en-1-one;
(1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(-
2H)-ol;
1-((2S,3S)-2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-
-2-yl)ethan-1-one;
4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;
(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propionate;
4,6,6,7,8,8-hexamethyl-1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene;
(2E,6E)-nona-2,6-dien-1-ol; (3Z,6Z)-nona-3,6-dien-1-ol;
(E)-3-methylcyclopentadec-4-en-1-one;
(Z)-oxacycloheptadec-8-en-2-one; (E)-oxacyclohexadec-13-en-2-one;
ethyl 3-methyl-3-phenyloxirane-2-carboxylate; (E)-8-(1H-indol
-1-yl)-2,6-dimethyloct-7-en-2-ol; p-tolyl hexanoate;
7-methoxy-2H-chromen-2-one;
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol; allyl
3-cyclohexylpropanoate; 3,7-dimethylocta-1,6-dien-3-yl benzoate;
(Z)-1-(2,2-dimethyl-6-methylenecyclohexyl)but-2-en-1-one; methyl
2-((1S,2S)-3-oxo-2-pentylcyclopentyl)acetate;
4-allyl-2-methoxyphenol; (E)-3,7-dimethylocta-2,6-dien-1-yl
benzoate; 2-ethoxynaphthalene; 1-phenylpentan-2-ol; (E)-dec-4-enal;
ethyl palmitate; 2,4,5-trimethoxybenzaldehyde; phenethyl
2-methylbutanoate; (Z)-dec-4-enal; benzyl benzoate;
7-methoxy-3,7-dimethyloctanal; (E)-3,7-dimethylocta-2,6-dien-1-ol;
2-methyl-1-phenylpropan-2-yl butyrate; 3,7-dimethyloct-6-en-3-ol;
3-methoxy-3-methylbutan-1-ol; ethyl
6,6-dimethyl-2-methylenecyclohex-3-ene-1-carboxylate; pentyl
(Z)-3-phenylacrylate; 2-propylheptanenitrile;
6,6-dimethoxy-2,5,5-trimethylhex-2-ene;
2,5,6-trimethylcyclohex-3-ene-1-carbaldehyde;
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one;
(E)-4-(2,2-dimethyl-6-methylenecyclohexyl)-3-methylbut-3-en-2-one;
(E)-hex-2-en-1-ol; 6-methylquinoline; 2-isopropyl-5-methylphenol;
(2S,5R)-2-isopropyl-5-methylcyclohexan-1-one;
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene; 3,7-dimethyloctan-3-ol;
3,7-dimethylocta-1,6-dien-3-ol; (E)-3,7-dimethylocta-4,6-dien-3-ol;
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one; isopropyl
2-methylbutanoate;
(R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one;
2-phenylethan-1-ol; (R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene;
(Z)-1-((1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one;
(1R,2S)-2-(tert-butyl)cyclohexan-1-ol; 5-methylheptan-3-one;
(2S,5S)-2-isopropyl-5-methylcyclohexan-1-one;
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane;
(E)-1-(1-ethoxyethoxy)hex-3-ene; dibutyl phthalate;
(E)-2-isopropyl-5-methylhex-2-enal; 1,1-diethoxydecane;
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate; p-cymene;
2,6-dimethyloct-7-en-2-ol; 2-phenoxyethan-1-ol;
2-ethoxy-4-formylphenyl acetate;
1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol;
3,7-dimethyloctane-1,7-diol;
(Z)-3-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one;
(Z)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one;
(Z)-hex-3-enal; hexanal; hexan-3-ol; ethyl
(Z)-2-methylbut-2-enoate; ethyl pentanoate;
2-(tert-butyl)cyclohexyl acetate; (2-methoxyethyl)benzene; hexyl
isobutyrate; 3,7-dimethyloctyl acetate; pentyl 2-hydroxybenzoate;
2-isopropyl-5-methylcyclohexan-1-ol; butyl acetate; allyl
hexanoate; phenyl acetate; 4-hydroxy-3-methoxybenzaldehyde; butyl
butyrate; 2-methylbutan-1-ol; ethyl heptanoate;
2,6-dimethylhept-5-enal; 1-(4-hydroxyphenyl)butan-1-one;
benzaldehyde. The set of structures are exported in the form of a
MACCS structure-data file (SDF) formatted text file. The program
winMolconn (version 1.1.2.1) is used to compute the following set
of molecular structure descriptors: c1C1C3d, c1C1O2, c1C2C3,
c1C2O2, CaasC, CdCH2, CKetone, dxvp5, dxvp8, dxvp9, e1C2C2d,
e1C2O2, e1C3O2, idc, idcbar, idw, knotpv, n2pag22, nd2, SdO,
SHCsatu, Ssp3OH, xp7, xvp7, where c1C1C3d is a count of single
bonds between a carbon atom with one double bond and two single
bonds to non-hydrogen atoms (.dbd.C<) and a methyl carbon atom
(--CH.sub.3), c1C1O2 is a count of single bonds between a methyl
(--CH.sub.3) carbon atom and an oxygen atom with two single bonds,
c1C2C3 is a count of single bonds between a carbon atom with three
bonds to non-hydrogen atoms (>CH--) and a methylene
(--CH.sub.2--) carbon atom, c1C2O2 is a count of single bonds
between a methylene (--CH.sub.2--) carbon atom and an oxygen atom
with two single bonds, CaasC is a count of aromatic carbon atoms
single-bonded to one other non-hydrogen atom, CdCH2 is a count of
methylene groups (--CH.sub.2--), CKetone is a count of ketone
functional groups, dxvp5 is the valence-corrected difference
5.sup.th-order path molecular connectivity index, dxvp8 is the
valence-corrected difference 8.sup.th-order path molecular
connectivity index, dxvp9 is the valence-corrected difference
9.sup.th-order path molecular connectivity index, e1C2C2d is the
sum of the bond-type electrotopological state index values for
single bonds between a carbon atom with one double bond and one
single bond to non-hydrogen atoms (.dbd.CH--) and a methylene
(--CH.sub.2--) carbon atom, e1C2O2 is the sum of the bond-type
electrotopological state index value for single bonds between a
methylene (--CH.sub.2--) carbon atom and an oxygen atom with two
single bonds, e1C3O2 is the sum of the bond-type electrotopological
state index values for single bonds between a carbon atom with
three bonds to non-hydrogen atoms (>CH--) and an oxygen atom
with two single bonds, idc is a Bonchev-Trinajstic information
index, idcbar is a Bonchev-Trinajstic information index, idw is a
Bonchev-Trinajstic information index, knotpv is the subgraph
distance between xvc3 and xvpc4 where xvc3 is the valence-corrected
3.sup.rd-order molecular connectivity index and xvpc4 is the
valence-corrected 4.sup.th-order path-cluster molecular
connectivity index, n2pag22 is the count of path 2 subgraphs with
path terminal vertex delta values of 2 and 2, nd2 is the count of
vertices with a delta value of 2, SdO is the sum of the
electrotopological state index values for sp.sup.2 oxygen atoms,
SHCsatu is the sum of the hydrogen atom electrotopological state
indexes for hydrogen atoms on sp.sup.3 carbons that are also bonded
to sp.sup.2 carbon atoms, Ssp3OH is the sum of the
electrotopological state index values for oxygen atoms bonded to
sp.sup.3 carbon atoms, xp7 is the 7.sup.th-order path molecular
connectivity index, and xvp7 is the valence-corrected
7.sup.th-order path molecular connectivity index. The MORV values
are then compute using Equations 1-4 described above. The results
are tabulated. The resulting table is sorted such that compounds
yielding a MORV value of 0.5 or greater for all four equations are
grouped at the top of the list, followed by compounds yielding a
MORV value of 0.5 or greater for any three of the equations,
followed by compounds yielding a MORV value of 0.5 or greater for
any two of the equations, followed by compounds yielding a MORV
value of 0.5 or greater for any single equation, followed by
compounds yielding MORV values of less than 0.5 for all four
equations. The process results in placing the most desirable
compounds at the top of the list and the least desirable at the
bottom.
TABLE-US-00001 MORV MORV MORV MORV Chemical Name (Eq. 1) (Eq. 2)
(Eq. 3) (Eq. 4) (3R,3aS,7S,8aS)-3,8,8-trimethyl-6- 2.45 4.67 4.55
2.16 methyleneoctahydro-1H-3a,7-methanoazulene
(1S,4aR,8aR)-1-isopropyl-4,7-dimethyl- 0.98 2.33 1.68 0.81
1,2,4a,5,6,8a-hexahydronaphthalene
(1R,4S,4aR,8aR)-4-isopropyl-1,6-dimethyl- 0.98 1.74 2.21 2.74
1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
(1S,2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3.22 1.46 2.48
1.21 isobutyrate (3R,3aS,6R,7R,8aS)-3,6,8,8- 4.03 3.76 4.83 3.19
tetramethyloctahydro-1H-3a,7-methanoazulen-3- yl formate
(3R,3aS,6R,7R,8aS)-3,6,8,8- 4.20 3.63 4.69 3.37
tetramethyloctahydro-1H-3a,7-methanoazulen-6- yl acetate
(Z)-3-methyl-2-(pent-2-en-1-yl)cyclopent-2-en- 0.70 0.55 0.92 0.50
1-one (1R,4S,4aS,6R,8aS)-4,8a,9,9- 3.70 3.03 4.34 4.24
tetramethyloctahydro-1,6-methanonaphthalen- 1(2H)-ol
1-((2S,3S)-2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8- 2.26 1.36 3.26 2.15
octahydronaphthalen-2-yl)ethan-1-one
4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1- 1.74 0.99 2.57 1.23
carbaldehyde (1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan- 3.32
1.55 1.89 0.96 2-yl propionate 4,6,6,7,8,8-hexamethyl-1,3,4,6,7,8-
1.93 2.31 4.46 4.47 hexahydrocyclopenta[g]isochromene
(2E,6E)-nona-2,6-dien-1-ol 1.67 1.92 0.70 1.12
(3Z,6Z)-nona-3,6-dien-1-ol 1.67 1.95 0.20 1.15
(E)-3-methylcyclopentadec-4-en-1-one 1.59 0.28 2.23 1.11
(Z)-oxacycloheptadec-8-en-2-one 0.91 0.37 1.04 1.00
(E)-oxacyclohexadec-13-en-2-one 1.09 0.22 1.11 0.87 ethyl
3-methyl-3-phenyloxirane-2-carboxylate 0.52 -0.85 0.77 1.73
(E)-8-(1H-indol-1-yl)-2,6-dimethyloct-7-en-2-ol 1.14 0.12 1.61 3.71
p-tolyl hexanoate 1.80 0.77 0.70 0.22 7-methoxy-2H-chromen-2-one
1.33 0.72 0.20 1.15 (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-
1.44 1.66 -1.09 1.67 ol allyl 3-cyclohexylpropanoate 1.29 1.93 0.86
-1.46 3,7-dimethylocta-1,6-dien-3-yl benzoate 0.91 1.97 -0.92 0.63
(Z)-1-(2,2-dimethyl-6-methylenecyclohexyl)but- -0.22 0.87 1.79 0.13
2-en-1-one methyl 2-((1S,2S)-3-oxo-2- 1.42 0.09 3.44 -0.13
pentylcyclopentyl)acetate 4-allyl-2-methoxyphenol 0.18 2.75 0.76
0.37 (E)-3,7-dimethylocta-2,6-dien-1-yl benzoate 0.24 0.93 -0.67
0.51 2-ethoxynaphthalene 0.75 -0.77 -0.67 1.70 1-phenylpentan-2-ol
1.12 -0.20 -0.16 0.90 (E)-dec-4-enal 2.24 1.44 0.31 -0.72 ethyl
palmitate 0.97 0.14 1.36 0.37 2,4,5-trimethoxybenzaldehyde -0.08
1.19 1.68 0.34 phenethyl 2-methylbutanoate 1.00 -0.86 0.89 -0.39
(Z)-dec-4-enal 2.24 1.44 0.31 -0.72 benzyl benzoate 1.20 0.02 -0.10
0.73 7-methoxy-3,7-dimethyloctanal 0.93 -0.35 1.06 -1.62
(E)-3,7-dimethylocta-2,6-dien-1-ol 0.74 0.16 -1.80 1.02
2-methyl-1-phenylpropan-2-yl butyrate 0.81 -0.13 1.07 -0.02
3,7-dimethyloct-6-en-3-ol 0.32 -1.00 -1.65 1.03
3-methoxy-3-methylbutan-1-ol -1.40 -2.59 0.15 0.62 ethyl
6,6-dimethyl-2-methylenecyclohex-3-ene- -1.40 0.27 1.36 -0.64
1-carboxylate pentyl (Z)-3-phenylacrylate 1.45 -0.51 -0.79 0.36
2-propylheptanenitrile 1.07 -0.66 -0.63 -1.37
6,6-dimethoxy-2,5,5-trimethylhex-2-ene -0.09 -1.06 -0.05 1.56
2,5,6-trimethylcyclohex-3-ene-1-carbaldehyde -0.51 -0.93 1.63 -0.79
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one -0.23 0.89 -0.13
-0.84 (E)-4-(2,2-dimethyl-6-methylenecyclohexyl)-3- 0.34 1.53 0.11
0.35 methylbut-3-en-2-one (E)-hex-2-en-1-ol -0.25 -0.24 -0.01 0.57
6-methylquinoline 0.21 -0.58 -0.33 0.78 2-isopropyl-5-methylphenol
-0.66 0.50 0.92 -0.56 (2S,5R)-2-isopropyl-5-methylcyclohexan-1-one
-0.39 -0.25 1.19 -1.61 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
-0.44 0.92 0.03 -1.62 3,7-dimethyloctan-3-ol 0.28 -1.47 -0.03 0.59
3,7-dimethylocta-1,6-dien-3-ol 0.13 0.22 -1.71 0.96
(E)-3,7-dimethylocta-4,6-dien-3-ol 0.18 -2.08 -2.14 0.98
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one 0.45 0.01 0.80 -0.63
isopropyl 2-methylbutanoate -0.53 -2.16 0.58 -0.92
(R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en- -0.23 0.89 -0.13
-0.84 1-one 2-phenylethan-1-ol -0.12 -0.85 -0.63 1.18
(R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene -0.21 1.46 -0.94
-1.49 (Z)-1-((1R,2S)-2,6,6-trimethylcyclohex-3-en-1- -0.19 0.07
2.24 0.13 yl)but-2-en-1-one (1R,2S)-2-(tert-butyl)cyclohexan-1-ol
-1.03 -0.36 0.13 0.54 5-methylheptan-3-one -0.28 -1.64 0.60 -1.56
(2S,5S)-2-isopropyl-5-methylcyclohexan-1-one -0.39 -0.25 1.19 -1.61
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane -1.00 0.58 -0.06 -0.94
(E)-1-(1-ethoxyethoxy)hex-3-ene -0.31 -0.81 0.09 1.62 dibutyl
phthalate -0.98 -0.96 0.38 0.79 (E)-2-isopropyl-5-methylhex-2-enal
-0.23 -1.15 0.83 -1.86 1,1-diethoxydecane 0.09 -1.20 -0.27 1.83
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1- -0.11 1.09 -0.90
-0.09 yl acetate p-cymene -0.41 -0.18 0.51 -0.57
2,6-dimethyloct-7-en-2-ol -0.07 -0.17 0.33 0.68 2-phenoxyethan-1-ol
-0.37 -1.36 -1.27 1.35 2-ethoxy-4-formylphenyl acetate -0.68 0.02
-0.82 0.58 1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol -0.13 1.04
-0.64 0.18 3,7-dimethyloctane-1,7-diol 0.35 -0.95 -0.08 1.87
(Z)-3-methyl-4-(2,6,6-trimethylcyclohex-1-en-1- 0.28 -0.01 -1.49
0.35 yl)but-3-en-2-one
(Z)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3- 0.14 -0.40 -1.10
0.29 en-2-one (Z)-hex-3-enal -0.25 0.21 -0.05 -1.37 hexanal -0.25
-0.92 -0.51 -1.37 hexan-3-ol -1.24 -1.90 -0.52 -0.26 ethyl
(Z)-2-methylbut-2-enoate -1.57 -2.87 -0.81 -1.41 ethyl pentanoate
-0.78 -2.24 -0.11 -1.18 2-(tert-butyl)cyclohexyl acetate -0.37 0.33
-0.24 0.04 (2-methoxyethyl)benzene -0.36 -1.05 -0.03 -0.23 hexyl
isobutyrate 0.36 -1.60 0.28 -0.75 3,7-dimethyloctyl acetate 0.19
-1.05 -0.62 -2.08 pentyl 2-hydroxybenzoate 0.44 -0.32 -0.43 0.15
2-isopropyl-5-methylcyclohexan-1-ol -0.25 0.04 0.19 -0.58 butyl
acetate -1.18 -2.31 -1.50 -1.38 allyl hexanoate 0.33 0.18 0.45
-0.99 phenyl acetate -0.02 -1.06 -1.65 -0.70
4-hydroxy-3-methoxybenzaldehyde -0.28 0.26 0.08 -0.65 butyl
butyrate -0.21 -2.02 -0.17 -1.09 2-methylbutan-1-ol -2.19 -2.16
-0.36 -0.29 ethyl heptanoate 0.37 -1.48 -0.11 -0.76
2,6-dimethylhept-5-enal 0.28 -0.83 -1.38 -1.48
1-(4-hydroxyphenyl)butan-1-one 0.28 0.15 0.15 0.27 benzaldehyde
-1.01 -1.45 -1.14 -1.07
Example 2
[0097] Based upon the information obtained in Example-1, the
perfumes in Table 2 below are made. Such perfumes have malodour
reduction capabilities yet do not exhibit a perfume character
shift.
TABLE-US-00002 MRC-A MRC-B MRC-C Chemical Name (Percent) (Percent)
(Percent) 4-(4-hydroxy-4- 15 18 5 methylpentyl)cyclohex-3-
ene-1-carbaldehyde (1R,4S,4aR,8aR)-4-isopropyl-1,6- 3.5 1 2
dimethyl-1,2,3,4,4a,7,8,8a- octahydronaphthalen-1-ol
(2E,6E)-nona-2,6-dien-1-ol 0.05 0.07 0
(E)-3-methylcyclopentadec-4-en- 30.845 30 25 1-one p-tolyl
hexanoate 0.005 0.002 0 3,7-dimethylocta-1,6-dien-3-yl 15 8.5 9
benzoate 2-ethoxynaphthalene 5.5 5 1 ethyl palmitate 20 30 50
(E)-3,7-dimethylocta-2,6-dien-1-ol 10 7.128 8 (E)-hex-2-en-1-ol 0.1
0.3 0 Total 100 100 100
Example-3
[0098] Consumer products comprising perfumes from Example-2
Fabric and Air Refresher Composition
TABLE-US-00003 [0099] Example 4.3 Ingredient Example 4.1 Example
4.2 (ranges) Deionized Water Balance Balance Balance Ethanol 3.0
3.0 1-5.0% Lupasol HF+ 0.0650 0.0650 0-0.1% Diethylene Glycol 0.175
0.175 0-0.2% Silwet L-7600 0.1 0.100 0-0.2 Maleic Acid and/or
Citric 0.05 0.05 0-0.2 Acid Koralone B-119 0.015 0.015 0-0.1
Hydroxypropyl 0.630 0.630 0-2.0% .beta.-cyclodextrin Sodium
Hydroxide 0.003 0.003 0.001-0.01 Additional Perfume 0 0.4% 0-1.0%
Perfume from Example-2 0.03% 0.04% 0-0.1% Total 100.000 100.000
100.000 Lupasol HF Polyethyleneimine (available from BASF) Silwet
L-7600 Organosilicone (available from BASF) Koralone B-119 19%
active aqueous solution of 1,2 Benzisothiazolin-3-one (BIT) in
dipropylene glycol and water (available from Dow Chemical)
[0100] HDL-Heavy Duty Liquid compositions A-D are prepared with
perfume, according to the perfumes shown in Example 2.
TABLE-US-00004 A B C D WT % WT % WT % WT % Ingredient Active Active
Active Active AE.sub.1.8S 16.3 16.3 12 8 C.sub.11.8 linear alkyl
benzene 2.8 2.8 8 -- sulfonic acid HSAS 13.6 13.6 0 22 C24 alcohol,
EO9 2.2 2.2 1 1.8 Citric Acid 0.9 0.9 2 1.7 Lactic Acid -- 5.8 --
-- C.sub.12-C.sub.18 Fatty Acid 2.3 1.3 0.8 3.0 Protease (55.3
mg/g) 1.7 1.7 1.7 1.7 Amylase (25.4 mg/g) 0.7 0.7 0.7 0.7 Borax 3.6
3.6 3.6 3.6 Calcium Formate 0.2 0.2 0.2 0.2 Polyethyleneimine 600,
EO20 1.6 1.6 -- 1.6 Polyethyleneimine 600, 1.6 -- 2.0 1.6 EO24,
PO16 DTPA 0.3 0.3 0.3 0.3 Tiron .RTM. 0.8 0.8 0.8 0.8 Optical
Brightener [7] 0.3 0.3 0.3 0.3 NaOH 4.0 9.3 4.0 9.3 Na Cumene
Sulfonate 1.1 1.1 1.1 1.1 Na Formate 0.2 0.2 0.2 0.2 Aesthetics Dye
0.03-1.0 0.03-1.0 0.03-1.0 0.03-1.0 Optional Additional Perfume
0.5-3.0 0.5-3.0 0.5-3.0 0.5-3.0 Perfume from Example-2 0.15-1.0
0.15-1.0 0.15-1.0 0.15-1.0 Water and Solvent Balance Balance
Balance Balance pH 5.0 8.0 5.0 8.0 HSAS secondary alkyl sulfate,
acid form DTPA diethylene triamine pentaacetic acid (DTPA) Tiron
4,5-Dihydroxy-1,3-benzenedisulfonic acid disodium salt
monohydrate
[0101] Liquid Fabric Enhancer compositions are prepared with
perfume, according to the perfumes shown in Example 2.
TABLE-US-00005 A B C D Wt % Wt % Wt % Wt % Ingredient Active Active
Active Active FSA.sup.1 12 21 18 14 Low MW alcohol 1.95 3.0 3.0
2.28 Structurant.sup.2,3 1.25.sup.e -- 0.2.sup.f -- Optional
Additional Free (Neat) 1.50 1.8 2.0 1.50 Perfume Free (Neat)
Perfume from 0.3 0.7 -- -- Example-2 Optional Additional
Encapsulated -- 0.6 -- 0.6 Perfume.sup.4 Encapsulated Perfume from
-- -- 0.6 0.6 Example-2 Microcapsules comprising -- 1.85 1.85 3.7
Perfume and Perfume from Example-2.sup.5 Calcium Chloride 0.10 0.12
0.1 0.45 DTPA.sup.6 0.005 0.005 0.005 0.005 Preservative
(ppm).sup.7 5 5 5 5 Antifoam.sup.8 0.015 0.15 0.11 0.011
Polyethylene imines.sup.9 0.15 0.05 -- 0.1 Delivery enhancing 0.1
0.1 0.2 0.05 PDMS emulsion.sup.10 -- 0.5 1 2.0 Dispersant.sup.11 --
-- 0.5 0.2 Organosiloxane 5 -- -- -- Front-end Stability
Aid.sup.12,13 0.06.sup.11 0.63.sup.12 0.36.sup.11 0.14.sup.12 Dye
(parts per million ppm) 40 11 30 40 Ammonium Chloride 0.10
Hydrochloric Acid 0.010 0.01 0.10 0.010 Deionized Water Balance
Balance Balance Balance
.sup.1N,N-di(tallowoyloxyethyl)-N,N-dimethylammonium chloride.
.sup.2Cationic high amylose maize starch-available from National
Starch under the trade name HYLON VII .RTM.. .sup.3Cationic polymer
available from BASF .RTM. under the name Rheovis .RTM. CDE.
.sup.4Encapsulated perfume and encapsulated malodour reducing
composition (within PMC) assumes about 32% active .sup.5PMC is a
friable PMC with a urea-formaldehyde shell from Encapsys of
Appleton USA. .sup.6Diethylene triamine pentaacetic acid .sup.719%
active aqueous solution of 1,2 Benzisothiazolin-3-one (BIT) in
dipropylene glycol and water available from Dow Chemical under the
trade name Koralone B-119 .sup.8Silicone antifoam agent available
from Dow Corning .RTM. under the trade name DC2310.
.sup.9Polyethylene imines available from BASF under the trade name
Lupasol .RTM.. .sup.10Polydimethylsiloxane emulsion from Dow
Corning .RTM. under the trade name DC346. .sup.11Non-ionic such as
TWEEN 20 .TM. or cationic surfactant as Berol 648 and Ethoquad
.RTM. C 25 from Akzo Nobel. .sup.12Organosiloxane polymer
condensate made by reacting hexamethylenediisocyanate (HDI), and a,
w silicone diol and 1,3-propanediamine,
N'-(3-(dimethylamino)propyl)-N,N-dimethyl-Jeffcat Z130) or
N-(3-dimethylaminopropyl)-N,Ndiisopropanolamine (Jeffcat ZR50)
commercially available from Wacker Silicones, Munich, Germany.
.sup.13Fineoxocol .RTM. 180 from Nissan Chemical Co. (14) Isofol
.RTM. 16 from Sasol.
[0102] Body Wash compositions are prepared with perfume, according
to the perfumes shown in Example 2.
TABLE-US-00006 A B C Sodium Laureth-3 Sulfate (as 28% 27.85% 27.85%
27.85% active) Water Q.S. Q.S. Q.S. Sodium Lauryl Sulfate (as 29%
10.34 10.34 10.34 active) Cocamidopropyl Betaine B (30% 4.01 4.01
4.01 active) Citric Acid 0.18 0.18 0.18 Sodium Benzoate 0.3 0.3 0.3
Disodium EDTA 0.12 0.12 0.12 Methylchloroisothiazolinone/ 0.04 0.04
0.04 Methylisothiazolinone Sodium Chloride 2.35 1.7 1.6 Additional
Perfume 1.25 1 2 Perfume from Example-2 0.25 0.175 0.25 QS -
indicates that this material is used to bring the total to
100%.
[0103] Antipersiprant compositions are prepared with perfume,
according to the perfumes shown in Example 2.
TABLE-US-00007 18.1 Invisible 18.2 Invisible 18.3 Invisible 18.4
Soft 18.5 Soft 18.6 Soft Solid Solid Solid Solid Solid Solid
Aluminum 24 24 24 26.5 26.5 26.5 Zirconium Trichlorohydrex Glycine
Powder Cyclopentasiloxane Q.S Q.S. Q.S. Q.S. Q.S. Q.S. Dimethicone
-- -- -- 5 5 5 CO-1897 Stearyl 14 14 14 -- -- -- Alcohol NF
Hydrogenated 3.85 3.85 3.85 -- -- -- Castor Oil MP80 Deodorized
Behenyl Alcohol 0.2 0.2 0.2 -- -- -- Tribehenin -- -- -- 4.5 4.5
4.5 C 18-36 acid -- -- -- 1.125 1.125 1.125 triglyceride C12-15
Alkyl 9.5 9.5 5 -- -- -- Benzoate PPG-14 Butyl 6.5 6.5 -- 0.5 0.5
0.5 Ether Phenyl 3 -- 3 -- -- -- Trimethicone White Petrolatum 3 --
-- 3 3 3 Mineral Oil 1.0 1.0 1.0 -- -- -- Optional 1.0 0.75 2.0
0.75 1.0 1.25 Additional Free (Neat) Perfume Free (Neat) 0.25 --
0.35 0.175 0.25 0.1 Perfume from Example-2 Beta-Cyclodextrin -- 3.0
-- -- -- 3.0 complexed with Perfume for Example-2 Talc Imperial 250
3.0 3.0 3.0 -- -- -- USP Polyacrylate -- -- 1.9 -- -- --
Microcapsule loaded with Perfume from Example-2 QS - indicates that
this material is used to bring the total to 100%.
[0104] The dimensions and values disclosed herein are not to be
understood as being strictly limited to the exact numerical values
recited. Instead, unless otherwise specified, each such dimension
is intended to mean both the recited value and a functionally
equivalent range surrounding that value. For example, a dimension
disclosed as "40 mm" is intended to mean "about 40 mm".
[0105] All documents cited in the Detailed Description of the
Invention are, in relevant part, incorporated herein by reference;
the citation of any document is not to be construed as an admission
that it is prior art with respect to the present invention. To the
extent that any meaning or definition of a term in this document
conflicts with any meaning or definition of the same term in a
document incorporated by reference, the meaning or definition
assigned to the term in this written document shall govern.
[0106] While particular embodiments of the present invention have
been illustrated and described, it would be obvious to those
skilled in the art that various other changes and modifications can
be made without departing from the spirit and scope of the
invention. It is therefore intended to cover in the appended claims
all such changes and modifications that are within the scope of
this invention.
* * * * *
References