Predictive method for polymers

• US 20020123848A1
• Filed: 11/20/2001
• Published: 09/05/2002
• Est. Priority Date: 11/20/2000
• Status: Active Grant

• Current Assignee: The Procter & Gamble Company
• Original Assignee: The Procter & Gamble Company
• Inventors: Schneiderman, Eva, Laidig, William David, Stanton, David Thomas, Trinh, Toan, Gosselink, Eugene Paul, Kramer, Michael Lee
• Granted Patent: US 6,687,621 B2
• Time in Patent Office: Days
• US Class Current: 702/27
• CPC Class Codes: C08F 283/12 on to polysiloxanes
• CPC Class Codes: C08F 291/00 Macromolecular compounds obtained by polymerising monomers on to macromolecular compounds according to more than one of the groups C08F251/00 - C08F289/00
• CPC Class Codes: C08L 51/003 grafted on to macromolecular compounds obtained by reactions only involving unsaturated carbon-to-carbon bonds C08L51/04, C08L51/06 take precedence
• CPC Class Codes: C08L 51/08 grafted on to macromolecular compounds obtained otherwise than by reactions only involving unsaturated carbon-to-carbon bonds
• CPC Class Codes: C08L 51/085 on to polysiloxanes
• CPC Class Codes: C08L 53/00 Compositions of block copolymers containing at least one sequence of a polymer obtained by reactions only involving carbon-to-carbon unsaturated bonds; Compositions of derivatives of such polymers
• CPC Class Codes: C08L 53/005 Modified block copolymers
• CPC Class Codes: C11D 1/82 Compounds containing silicon
• CPC Class Codes: C11D 17/0043 For use with aerosol devices
• CPC Class Codes: C11D 17/046 Insoluble free body dispenser
• CPC Class Codes: C11D 3/0015 liquid
• CPC Class Codes: C11D 3/3738 Alkoxylated silicones
• CPC Class Codes: G16C 20/50 Molecular design, e.g. of drugs

Abstract

The present invention relates to a computational method for predicting a desired property and/or performance of polymers, and/or identifying and designing polymers that provide said desired property and/or performance, wherein the desired property can be provided by the neat, undiluted polymers, or diluted polymers in a composition. The method is a QSAR approach wherein the descriptors used are structural descriptors which are experimentally generated and/or derived from one or more analytical methods.

Claims

1. A method for identifying a predictive model from which to select existing polymers, and/or to prepare new polymers having a desired property, the method comprising the steps of:

a. identifying a set of existing polymers including representatives having a broad range of values of the desired property;

b. determining the desired property for each of the polymers in the set, wherein the property of each polymer has a numerical value;

c. generating quantitative structural descriptors that characterize at least a portion of the molecular structure, preferably characterizing the whole molecular structure, of each polymer of the set of polymers; and

d. identifying a mathematical function that relates a selected group of descriptors to the desired property, said group comprises at least 2 quantitative structural descriptors, the predictive model comprising the identified mathematical function;

wherein the desired property can be provided by the neat, undiluted polymer or by a composition comprising the polymer.

2. The method of claim 1, wherein the the quantitative structural descriptors characterize the whole molecular structure of each polymer.

3. The method of claim 1, wherein said descriptors are distinct descriptors.

4. The method of claim 1, wherein the number of descriptors of step d is from about 2 to about 10.

5. The method of claim 4, wherein the number of descriptors is from about 2 to about 6.

6. The method of claim 5, wherein the number of descriptors is from about 2 to about 4.

7. The method of claim 1, wherein there are at least about 10 unique polymer samples in the set of polymers.

8. The method of claim 7, wherein the set of existing polymers comprises at least about 15 unique polymer samples.

9. The method of claim 8, wherein the set comprises at least about 20 unique polymer samples.

10. The method of claim 1, wherein the quantitative structural descriptors are experimentally derived using one or more analytical methods.

11. The method of claim 10, wherein the descriptors are selected from the group consisting of molecular weight, molecular weight distribution, structure type, weigh and/or molar percentage(s) of one or all atomic elements, average weight and/or molar percentage of each molecular group, number of each molecular group, number of each monomer, degree of unsaturation, degree of branching within a molecule and/or part of a molecule, weight percentage of each atomic elements in a branching group, number of each molecular groups in a branching group, number of each types and/or number of functional groups and/or their percentage, types and/or number and/or percentage of repeating units, monomer units or other subunits, the spread of the distribution of a value above, functional transforms thereof, and mixtures thereof.

12. The method of claim 1, wherein the descriptors of step d additionally comprise one or more descriptors selected from the group consisting of computed structural descriptors for the whole molecule, monomers and/or subunits;

bulk physical property descriptors;

compositional descriptors; and

mixtures thereof.

13. The method of claim 12, wherein said computed structural descriptor is selected from the group consisting of length, width, depth, cross section area, volume, and surface area, topological indices for the monomer units or other subunits, electronic descriptors for the monomer units or other subunits, selected from the group consisting of electric and magnetic moments, polarizabilities, orbital energies and/or excitation energies, solubility descriptors selected from the group consisting of octanol/water partition coefficient and/or aqueous solubility, and/or CPSA descriptors.

14. The method of claim 12, wherein said bulk physical property descriptor is selected from the group consisting of viscosity, glass transition temperature, melting point, density, solubility, cloud point, heat capacity, interfacial tension, interfacial adhesion, refractive index, stress relaxation, sheer, conductivity, permeability, diamagnetic susceptibility, thermal conductivity, and mixtures thereof.

15. The method of claim 12, wherein said compositional descriptor is selected from the group consisting of weight percent of one or more starting ingredients, reaction temperature, reaction time, and/or reaction pressure.

16. The method of claim 1, wherein the mathematical function is identified using a multivariate statistical analysis methodology.

17. The method of claim 16, wherein the mathematical function can generate predicted values of the structural descriptors which can be correlated with the experimentally derived values with a correlation coefficient of at least about 0.6.

18. The method of claim 17, wherein the correlation coefficient is at least about 0.7.

19. The method of claim 18, wherein the correlation coefficient is at least about 0.8.

20. The method of claim 19, wherein the correlation coefficient is at least about 0.9.

21. The method of claim 16, wherein a computer is used to perform the multivariate statistical analysis.

22. The method of claim 1, further comprising the steps of

e. identifying one or more additional mathematical function(s);

and

f. determining which mathematical function more accurately correlates molecular structure with the desired property.

23. The method of claim 1, further comprising the step of selecting existing polymers other than those in step a that have a molecular structure that satisfies the mathematical function identified in step d.

24. The method of claim 1, further comprising the step of preparing new polymers that have a molecular structure that satisfies the mathematical function identified in step d.

25. The method of claim 1, wherein the polymer has an average molecular weight of about 600 or higher.

26. The method of claim 25, wherein the polymer has an average molecular weight of about 1,000 or higher.

27. The method of claim 1, wherein the desired property can be determined instrumentally or by the senses.

28. The method of claim 1, wherein the desired property is a useful functional property provided by the polymer in a consumer product composition and/or industrial composition.

29. The method of claim 28, wherein the desired property is a consumer relevant property provided by the polymer under use conditions in a consumer product composition comprising the polymer.

30. The method of claim 29, wherein the composition is selected from the group consisting of fiber and fabric care composition, hair care composition, skin care composition, cosmetic composition, nail care composition, lip care composition, oral and/or dental care composition, pet care composition, hard surface care composition, soft surface care composition, home care composition, car care composition, food composition, beverage composition, disposable paper composition, baby care composition, human health care composition, and/or animal health care composition.

31. The method of claim 30, wherein the composition is a fiber and fabric care composition and the functional property that is desired is selected from the group consisting of fabric color restoration, color maintenance, fading resistance or reduction, fabric softening, fabric conditioning, wrinkle control, wrinkle resistance or reduction, shape retention, wear resistance or reduction, pilling prevention or reduction, soil release, static control, shrinkage reduction, long lasting freshness, odor control, allergen control, flame resistance, waterproofing, and mixtures thereof.

32. The method of claim 30, wherein the composition is a car care composition and the functional property that is desired is selected from the group consisting of long lasting shine/gloss, color deepening and/or maintenance, glide/lubricity, and mixtures thereof.

33. The method of claim 30, wherein the composition is a hair care composition and the functional property that is desired is selected from the group consisting of long lasting shine, ease of combing and mixtures thereof.

34. The method of claim 28, wherein the industrial composition is selected from the group consisting of textile treatment composition, coating composition, ink composition, wood treatment composition, adhesive composition, fluid drilling composition, wax composition, and/or plastic molding composition.

35. The method of claim 1, wherein the polymer is selected from the group consisting of polysiloxanes and derivatives thereof;

polyethyleneoxy/polypropyleneoxy block copolymers, derivatives thereof, homologues thereof, and mixtures thereof;

polysaccharide polymers, homologues thereof, derivatives thereof, and mixtures thereof;

polyvinyl homopolymers and/or copolymers, and derivatives thereof;

polyamines and chemically modified derivatives thereof, and mixtures thereof;

polyamide, homologues thereof and/or derivatives thereof, and mixtures thereof;

polyterephthalates, isomers thereof, homologues thereof, and/or derivatives thereof, and mixtures thereof;

polyesters and chemically modified derivatives thereof;

polyurethane;

condensation products of imidazole and epichlorhydrin, including charged, hydrophilic, and hydrophobic modifying groups, and mixtures thereof;

aromatic polymeric condensates of formaldehyde, including ether-bridged and methylene-bridged phenols, substituted phenols, naphthalenes, substituted naphthalenes; and

mixtures thereof. The copolymers given herein above can be further modified to provide desired properties by incorporation of one ore more of aryl, alkyl, allyl, methyl, ethyl, ethoxylate, propoxylate, nitro, amino, imido, sulpho, carbo, phospho, groups, and the like.

36. The method of claim 35, wherein said polymer can be further modified to provide desired properties by incorporation of one ore more of aryl, alkyl, allyl, methyl, ethyl, ethoxylate, propoxylate, nitro, amino, imido, sulpho, carbo, phospho, groups, and mixtures thereof;

wherin the polyvinyl homopolymers and/or copolymers are selected from the group consisting of polyvinyl acetate and partially hydrolyzed materials thereof;

polyvinyl alcohol;

block and/or random copolymers of polyvinyl pyridine N-oxide;

polyvinyl pyrrolidone;

polyvinyl imidazole;

block and/or random copolymer of polyvinyl pyrrolidone and polyvinyl imidazole, including structural homologs and derivatives thereof, and mixtures thereof;

polystyrene;

block and/or random copolymer of polystyrene with polymaleate, polyacrylate, or polymethacrylate;

polyvinyl carboxylic acids selected from polyacrylic acid and/or polymethacrylic acid, alkyl esters thereof, amides thereof, and mixtures thereof; and

mixtures thereof; and

wherein said polyamide is selected from the group consisting of proteins, peptides, nylon, polyamideamines, and mixtures thereof.

37. The method of claim 35, wherein the polymer is polysiloxane and derivatives thereof.

38. The method of claim 37, wherein the polysiloxane is selected from the group consisting of linear, branched and/or cyclic polydimethylsiloxanes, and derivatives thereof, silicone random copolymers, silicone-organic (block) copolymers, and mixtures thereof.

39. The method of claim 38, wherein the polymer is polyalkyleneoxy polysiloxane.

40. The method of claim 39, wherein the quantitative structural descriptors are selected from the group consisting of molecular weight, t#triSi, t#diSi, #branch, #allyl, t#EO, t#PO, % Si, % EO, % PO, % Si, % Si atom, #EO/branch, #PO/branch, w_Si, w_EO, w_PO, functional transforms thereof, and mixtures thereof.