QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient

Bioorganic and Medicinal Chemistry

Volumn 14, Issue 4, 2006, Pages 1021-1028

  Padmanabhan, J ^a   Parthasarathi, R ^a   Subramanian, V ^a   Chattaraj, P K ^b  

^a CENTRAL LEATHER RESEARCH INSTITUTE   (India)

^b INDIAN INSTITUTE OF TECHNOLOGY   (India)

Author keywords

DFT; Electrophilicity; n Octanol water partition coefficient; PCB; QSPR

Indexed keywords

OCTANOL; POLYCHLORINATED BIPHENYL;

ARTICLE; CHEMICAL MODEL; DENSITY FUNCTIONAL THEORY; LINEAR REGRESSION ANALYSIS; LIPOPHILICITY; MATHEMATICAL ANALYSIS; MOLECULAR INTERACTION; PARTITION COEFFICIENT; PHYSICAL CHEMISTRY; QUANTITATIVE STRUCTURE PROPERTY RELATION;

MODELS, CHEMICAL; MOLECULAR STRUCTURE; OCTANOLS; POLYCHLORINATED BIPHENYLS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; WATER;

EID: 30344475228     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2005.09.017     Document Type: Article

References (41)

1. F. Wania, and D. Mackay Ambio 22 1993 10
2. J.P. Giesy, and K. Kannan Crit. Rev. Toxicol. 28 1998 511
3. E. Sanchez, S.M. Fernandez, P. Lopez-Aparicio, M.N. Recio, and M.A. Perez-Albarsanz Chem. Biol. Interact. 125 2000 117
4. S. Safe Crit. Rev. Toxicol. 21 1990 51
5. G. Miller, S. Sontum, and D.G. Crosby Bull. Environ. Contam. Toxicol. 18 1977 611
6. J.H. Robertson, W.F. Cowen, and Y.J. Longfield Chem. Eng. 87 1980 102
7. J. de Bruijn, F. Busser, W. Seinen, and J. Hermens Environ. Toxicol. Chem. 8 1989 499
8. M.J. Kamlet, R.M. Doherty, P.W. Carr, D. Mackay, M.H. Abraham, and R.W. Taft Environ. Sci. Technol. 22 1988 503
9. S. Banerjee, and P.H. Howard Environ. Sci. Technol. 22 1988 839
10. M. Randic J. Am. Chem. Soc. 97 1975 6609
11. W.J. Murray, L.H. Hall, and L.B. Kier J. Pharm. Sci. 64 1975 1978
12. G.S. Patil Chemosphere 22 1991 723
13. D.W. Hawker, and D.W. Connell Environ. Sci. Technol. 22 1988 382
14. A. Sabljic, H. Guesten, J. Hermens, and A. Opperhuizen Environ. Sci. Technol. 27 1993 1394
15. T.S. Melek, and Y. Inel Chemosphere 30 1995 39
16. L.B. Kier, L.H. Hall, W.J. Murray, and M. Randic J. Pharm. Sci. 64 1975 1971
17. K. Yoshida, T. Shigeoka, and F. Yamauchi Ecotoxicol. Environ. Safety 7 1983 558
18. M. Makino, M. Kamiya, and H. Matsushita Chemosphere 25 1992 1839
19. S. Puri, J.S. Chickos, and W.J. Welsh J. Chem. Inf. Comput. Sci. 42 2002 299
20. S. Puri, J.S. Chickos, and W.J. Welsh J. Chem. Inf. Comput. Sci. 42 2002 109
21. A.J Leo Chem. Rev. 93 1993 1281
22. G. Klopman, J.Y. Li, and S. Wang J. Chem. Inf. Comput. Sci. 34 1994 752
23. J.A. Platts, D. Butina, M.H. Abraham, and A. Hersey J. Chem. Inf. Comput. Sci. 39 1999 835
24. J.A. Platts, M.H. Abraham, D. Butina, and A. Hersey J. Chem. Inf. Comput. Sci. 40 2000 71
25. P.V. Khadikar, S. Singh, and A. Shrivastava Bioorg. Med. Chem. Lett. 12 2002 1125
26. H. Chermette J. Comput. Chem. 20 1999 129
27. P. Geerlings, F. De Proft, and W. Langenaeker Chem. Rev. 103 2003 1793
28. R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, and P.K. Chattaraj J. Phys. Chem. A 107 2003 10346
29. R. Parthasarathi, J. Padmanabhan, V. Subramanian, U. Sarkar, B. Maiti, and P.K. Chattaraj Internet Electron J. Mol. Des. 2 2003 798
30. R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, and P.K. Chattaraj Curr. Sci. 86 2004 535
31. R. Parthasarathi, V. Subramanian, D.R. Roy, and P.K. Chattaraj Bioorg. Med. Chem. 12 2004 5533
32. R.G. Pearson Chemical Hardness-Applications from Molecules to Solids 1997 VCH-Wiley Weinheim
33. R.G. Parr, and W. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press Oxford
34. R.P. Iczkowski, and J.L. Margrave J. Am. Chem. Soc. 83 1961 3547
35. R.G. Parr, L.V. Szentpaly, and S. Liu J. Am. Chem. Soc. 121 1999 1922
36. Chatterjee, S.; Price, B.; Hadi, A. S. Regression Analysis by Example. Wiley Series in Probability and Statistics. 3rd ed.; John Wiley & Sons: New York, 1999.
37. B. Lucic, and N. Trinajstic J. Chem. Inf. Comput. Sci. 39 1999 121
38. Gaussian 03, Revision B.03; Gaussian, Inc.: Pittsburgh, PA, 2003.
39. MATLAB; The Math Works, Inc.: Natick, U.S.A. 1999.
40. R. Penrose Proc. Camb. Phil. Soc. 51 1955 406
41. M. Makino Chemosphere 37 1998 13