QSPR study on the aqueous solubility (-lgSw) and n-octanol/water partition coefficients (lg/Kow) of Polychlorinated Dibenzo-p-dioxins (PCDDs)

QSAR and Combinatorial Science

Volumn 26, Issue 3, 2007, Pages 352-357

  Yang, Guo Ying ^a   Yu, Jing ^a   Wang, Zun Yao ^a   Zeng, Xiao Lan ^b   Ju, Xue Hai ^c  

^a JIAXING UNIVERSITY   (China)

^b GUILIN INSTITUTE OF TECHNOLOGY   (China)

^c NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Aqueous solubility ( lgSw); Density functional theory (DFT); n Octanol water partition coefficients (lgKow); Polychlorinated dibenzo p dioxins (PCDDs); Quantitative structure property relationship (QSPR)

Indexed keywords

ALCOHOLS; FORECASTING; ORGANIC POLLUTANTS; POLARIZATION; REGRESSION ANALYSIS; SOLUBILITY;

AQUEOUS SOLUBILITY; AQUEOUS SOLUBILITY (-LGSW); DENSITY FUNCTIONAL THEORY; DENSITY-FUNCTIONAL-THEORY; N-OCTANOL; N-OCTANOL/WATER PARTITION COEFFICIENT (LGKOW); OCTANOL-WATER PARTITION COEFFICIENT; POLYCHLORINATED DIBENZO- P - DIOXINS; POLYCHLORINATED DIBENZO-P-DIOXIN; POLYCHLORINATED DIBENZO-P-DIOXINS; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP;

DENSITY FUNCTIONAL THEORY;

POLYCHLORINATED DIBENZODIOXIN; WATER;

ARTICLE; COMPUTER PROGRAM; PARTITION COEFFICIENT; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; SOLUBILITY; SOLVATION;

EID: 34250682678     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200610008     Document Type: Article

References (26)

1. D. L. Peterson, S. H. Yalkowsky, J. Chem. Inf. Comput. Sci. 2001, 41, 1531-1534.
2. Y. Q. Ran, N. Jain, S. H. Yalkowsky, J. Chem. Inf. Comput. Sci. 2001, 41, 1208-1217.
3. G. Yang, Y. Q. Ran, S. H. Yalkowsky, J. Pharm. Sci. 2002, 91, 517-533.
4. R. Ktihne, R. U. Ebert, F. Kleint, G. Schmidt, G. Schuurmann. Chemosphere 1995, 309, 2061-2077.
5. G. R. B. Webster, K. J. Friesen, L. P. Sarna, D. C. G. Muir, Chemosphere 1985, 14, 609-622.
6. A. X. Yan, J. Gasteiger, J. Chem. Inf. Comput. Sci. 2003, 43, 429-434.
7. J. Huuskonen, J. Chem. Inf. Comput. Sci. 2000, 40, 773-777.
8. V. N. Viswanadhan, A. K. Ghose, G. R. Eyankar, R. K. Robins, J. Chem. Inf. Comput. Sci. 1989, 29, 163-172.
9. A. K. Chose, A. Pritchett, G. M. Crippen, J. Comput. Chem. 1988, 9, 80-90.
10. J. S. Murray, P. Politzer, J. Mol. Struct. (Theochem) 1998, 425, 107-114.
11. J. S. Murray, P. Politzer, G. R. Famini, J. Mol. Struct. (Theochem) 1998, 454, 299-306.
12. P. Gramatica, N. Navas, R. Todeschini, Chem. Intell. Lab. Sys. 1998, 40, 53-63.
13. B. G. Hansen, A. B. Paya-Perez, M. Rahman, B. R. Larsen, Chemosphere 1999, 39, 2209-2213.
14. K. Tuppurainen, J. Ruuskanen, Chemosphere 2000, 41, 843-848.
15. X. Liang, W. Wang, W. Wu, K.-W. Schramm, B. Henkelmann, A. Kettrup, Chemosphere 2000, 41, 923-929.
16. W. Zhou, Z. C. Zhai, Z. Y. Wang, L. S. Wang, J. Mol. Struct. (Theochem) 2005, 755, 137-145.
17. X. Y. Han, Z. Y. Wang, Z. C. Zhai, L. S. Wang, QSAR Comb. Sci. 2006, 25, 333-341.
18. Z. Y. Wang, Z. C. Zhai, L. S. Wang, QSAR Comb. Sci. 2005, 24, 211-217.
19. Z. Y. Wang, Z. C. Zhai, L. S. Wang, Chemosphere 2005, 62, 349-356.
20. J. Huang, G. Yu, Z. L. Zhang, Y. L. Wang, W. H. Zhu, G. S. Wu, J. Environ. Sci. 2004, 16, 21-29.
21. J. W. Chen, X. Quan, Y. Z. Zhao, Y. Yan, F. L Yang, Chemosphere 2001, 44, 1369-1374.
22. G. R. Famini, C. A. Penski, L. Y. Wilson, J. Phy. Org. Chem. 1992, 5, 395-406.
23. L. Y. Wilson, G. R. Famini, J. Med. Chem. 1991, 34, 1668-674.
24. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, J. A. Pople, GAUSSIAN 98, Revision A.9, Gaussian, Inc., Pittsburgh, PA 1998.
25. M. J. Kamlet, R. M. Doherty, G. D. Veith, R. W. Taft, M. H. Abraham, Environ. Sci. Technol. 1996, 20, 690-695.
26. S. S. Liu, H. L. Liu, C. S. Yin, L. S. Wang, J. Chem. Inf. Comput. Sci. 2003, 43, 964-969.