Estimation of aqueous solubility (-IgSw) of all polychlorinated biphenyl (PCB) congeners by density functional theory and position of Cl substitution (NPCS) method

Jiegou Huaxue

Volumn 26, Issue 5, 2007, Pages 519-528

  Wei, Xiao Yan ^a   Ge, Zhi Gang ^a   Wang, Zun Yao ^a   Xu, Jiao ^a  

^a JIAXING UNIVERSITY   (China)

Author keywords

Aqueous solubility ( lgSw); Polychlorinated biphenyls (PCBs); Position of Cl substitution (NPCS) method; Quantitative structure property relationship (QSPR)

Indexed keywords

EID: 34250631831     PISSN: 02545861     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (18)

1. Kavlock, R. J.; Daston, G. P.; DeRosa, C. Environ. Health Perspect. 1996, 104(Supplement 4), 1-26.
2. Hansen, B. G.; Paya-Perez, A. B.; Rahman, M.; Larsen, B. R. Chemosphere 1999, 39, 2209-2228.
3. Tuppurainen, K.; Ruuskanen, J. Chemosphere 2000, 41, 843-848.
4. Patil, G. S. Chemosphere 1991, 22, 723-738.
5. Puri, S.; Chickos, J. S.; Welsh, W. J. J. Chem. Inf. Comput. Sci. 2003, 43, 55-62.
6. Huang, Q.; Hong, C. S. Water Res. 2002, 36, 3543-3552.
7. Makino, M. Environ. International 1998, 24, 653-663.
8. Wang, X. D.; Tang, S. L.; Liu, S. S.; Cui, S. H.; Wang, L. S. Chemosphere 2003, 51, 617-632.
9. Yoshihiro, M. J. Mol. Struct. (Theochim) 1999, 488, 11-19.
10. Huang, J.; Yu, G.; Zhang, Z. L.; Wang, Y. L.; Zhu, W. H.; Wu, G. S. J. Environ. Sci. 2004, 16, 21-29.
11. Zhai, Z. C.; Wang, Z. Y.; Chen, S. D. QSAR & Comb. SCI 2006, 25, 7-14.
12. Zhai, Z. C.; Wang, Z. Y.; Wang, L. S. J. Mol. Struct. (Theochem) 2005, 714, 115-124.
13. Zhao, H. M.; Zhang, X. C.; Yu, J.; Wang, Z. Y. Chinese J Struct. Chem. 2006, 25, 265-270.
14. Dai, Y.; Wang, Z. Y.; Qiao, X.; Yang, C. S. Chinese J Struct. Chem. 2005, 24, 1054-1060.
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, Jr. J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomolli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Forcsman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.: Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.9, Gaussian, Inc.: Pittsburgh 1998.
16. Liu, S. S.; Liu, H. L.; Yin, C. S.; Wang, L. S. J. Chem. Inf. Comput. Sci. 2003, 43, 964-968
17. Zhai, Z. C.; Wang, Z. Y.; Wang, L. S. J. Mol. Struct. (Theochem) 2005, 714, 123-131.
18. Famini, G. R.; Penski, C. A.; Wilson, L. Y. J. Phy. Org. Chem. 1992, 5, 395-408.