Prediction of micelle-water partition coefficient from the theoretical derived molecular descriptors

Journal of Colloid and Interface Science

Volumn 314, Issue 2, 2007, Pages 665-672

  Fatemi, M H ^a   Karimian, F ^a  

^a UNIVERSITY OF MAZANDARAN   (Iran)

Author keywords

Artificial neural network; Micelle water partition coefficient; Multiple linear regressions; Quantitative structure property relationship; Theoretical molecular descriptor

Indexed keywords

ELECTRON TRANSPORT PROPERTIES; LINEAR REGRESSION; MATHEMATICAL MODELS; MICELLES; NEURAL NETWORKS;

MICELLE-WATER PARTITION COEFFICIENT; MULTIPLE LINEAR REGRESSION (MLR); QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP; THEORETICAL MOLECULAR DESCRIPTORS;

MOLECULAR STRUCTURE;

CARBON; HYDROGEN; WATER;

ARTICLE; ARTIFICIAL NEURAL NETWORK; COMPARATIVE STUDY; ELECTRON; MICELLE; MULTIPLE LINEAR REGRESSION ANALYSIS; PARTITION COEFFICIENT; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION;

EID: 34548044181     PISSN: 00219797     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcis.2007.06.047     Document Type: Article

References (46)

1. Hartley G.S. Aqueous Solution of Paraffin Chain Salts (1936), Herman, Paris
2. Mall S., Buckton G., Gregory T., and Rawlins D.A. J. Phys. Chem. 99 (1995) 8356-8361
3. Bunton C.A. Prog. Solid State Chem. 8 (1973) 239-281
4. Cordes E.H., and Gitler C. Prog. Bioorg. Chem. 2 (1973) 1-53
5. Doe P.H., Wade W.H., and Schechter R.S. J. Colloid Interface Sci. 59 (1977) 525-531
6. Nishii H. J. Chromatogr. A 780 (1997) 243-264
7. Havel J., Breadmore M., Macka M., and Haddad P.R. J. Chromatogr. A 850 (1999) 345-353
8. Trone M.D., Leonard M.S., and Khaledi M.G. Anal. Chem. 72 (2000) 1228-1235
9. Ishihama Y., Oda Y., and Asakawa N. Anal. Chem. 68 (1996) 4281-4284
10. Agbodjan A.A., Bui H., and Khaledi M.G. Langmuir 17 (2001) 2893-2899
11. Yang S.Y., and Khaledi M.G. J. Chromatogr. A 692 (1995) 301-310
12. Trone M.D., and Khaledi M.G. Anal. Chem. 71 (1999) 1270-1277
13. Kelly K.A., Burns S.T., and Khaledi M.G. Anal. Chem. 73 (2001) 6057-6062
14. Burns S.T., and Khaledi M.G. Anal. Chem. 76 (2004) 5451-5458
15. Yao X., Zhang X., Zhang R., Liu M., Hu Z., and Fan B. Comput. Chem. 26 (2002) 159-169
16. Tantishaiyakul V. J. Pharm. Biomed. Anal. 37 (2005) 411-415
17. Yao X.J., Wang Y.W., Zhang X.Y., Zhang R.S., Lio M.C., Hu Z.D., and Fan B.T. Chem. Intel. Lab. Syst. 62 (2002) 217-225
18. Ghasemi J., Saaidpour S., and Brown S.D. J. Mol. Struct. 805 (2006) 27-32
19. Shamsipur M., Hemmateenejad B., Akhond M., and Sharghi H. Talanta 54 (2001) 1113-1120
20. Agatonovic-Kustrin S., Ling L.H., Tham S.Y., and Alany R.G. J. Pharm. Biomed. Anal. 29 (2002) 103-119
21. Yang S., Lu W., Chen N., and Hu Q. J. Mol. Struct. 719 (2005) 119-127
22. Vapnik V. The Nature of Statistical Learning Theory (1995), Springer-Verlag, New York
23. Y. Shen, Prediction of peptide maps in CZE and MEKC systems, thesis, North California State University, 2005
24. Liu H., Yao X., Liu M., Hu Z., and Fan B. Anal. Chim. Acta 558 (2006) 86-93
25. Kelly K.A., Burns S.T., and Khaledi M.G. Anal. Chem. 73 (2001) 6057-6062
26. A.R. Katritzky, V.S. Lobanov, M. Karelson, Comprehensive Descriptors for Structural and Statistical Analysis, ver. 2, 1994
27. Katritzky A.R., Lobabanov V.S., and Karelson M. Chem. Soc. Rev. 24 (1995) 279-287
28. Katritzky A.R., Lobabanov V.S., and Karelson M. Pure Appl. Chem. 69 (1997) 245-248
29. Hyperchem 4.0. Hypercube, 1994
30. J.P.P. Stewart, MOPAC 6.0, Quantum Chemistry Program Exchange, vol. 455, India University, Bloomington, 1989
31. Dewar M.J.S., Zoebisch E.G., Healy E.F., and Stewart J.J.P. J. Am. Chem. Soc. 115 (1993) 5348
32. Jalali-Heravi M., and Fatemi M.H. Anal. Chim. Acta 415 (2000) 95-103
33. Jalali-Heravi M., and Fatemi M.H. J. Chromatogr. A 915 (2001) 177-183
34. Jalali-Heravi M., and Fatemi M.H. J. Chromatogr. A 825 (1998) 161-169
35. Jalali-Heravi M., and Fatemi M.H. J. Chromatogr. A 897 (2000) 227-235
36. Fatemi M.H. J. Chromatogr. A 955 (2002) 273-280
37. Haykin S. Neural Network (1994), Prentice Hall, Englewood Cliffs, NJ
38. Beal M.T., Hagan H.B., and Demuth M. Neural Network Design (1996), PWS, Boston
39. Bose N.K., and Liang P. Neural Network, Fundamentals (1996), McGraw-Hill, New York
40. Beale S.C. Anal. Chem. 70 (1998) 279-300
41. Buterhorn U., and Pyell U. J. Chromatogr. A 772 (1997) 27-38
42. Blank T.B., and Brown S.T. Anal. Chem. 65 (1993) 3081-3089
43. In: Todeschini R., Consonni V., Mannhold R., Kubinyi H., and Timmerman H. (Eds). Handbook of Molecular Descriptors, vol. 11 (2000), Wiley-VCH, Germany
44. Kier L.B., and Hall L.H. Molecular Connectivity in Structure-Activity Analysis (1986), Research Studies Press-Wiley, Chichester, UK
45. Gopinathan M.S., and Jug K. Theor. Chim. Acta 63 (1983) 497-509
46. Jouban-Garamaleki A., Khaledi M.G., and Clark B.J. J. Chromatogr. A 868 (2000) 277-283