QSPR/QSAR studies on the physicochemical properties and biological activities of polychlorinated biphenyls

Acta Physico - Chimica Sinica

Volumn 21, Issue 3, 2005, Pages 267-272

  Zou, Jian Wei ^a   Jiang, Yong Jun ^a   Hu, Gui Xiang ^a   Zeng, Min ^a   Zhuang, Shu Lin ^a   Yu, Qing Sen ^a  

^a ZHEJIANG UNIVERSITY   (China)

Author keywords

Ab initio; Molecular electrostatic potential; Polychlorinated biphenyl; QSAR; QSPR

Indexed keywords

AROMATIC HYDROCARBON; OCTANOL; POLYCHLORINATED BIPHENYL DERIVATIVE;

AB INITIO CALCULATION; AIR; AQUEOUS SOLUTION; ARTICLE; BINDING AFFINITY; BIODEGRADABILITY; BIOLOGICAL ACTIVITY; CALCULATION; CHEMICAL STRUCTURE; COOLING; CORRELATION ANALYSIS; ELECTRICITY; ENTHALPY; GAS CHROMATOGRAPHY; LINEAR SYSTEM; LIQUID; MATHEMATICAL MODEL; MOLECULE; PARAMETER; PARTITION COEFFICIENT; PHYSICAL CHEMISTRY; POLLUTANT; QUANTITATIVE ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; QUANTUM CHEMISTRY; REACTION TIME; RECEPTOR BINDING; SOLUBILITY; STATISTICAL SIGNIFICANCE; THEORETICAL MODEL; VAPOR PRESSURE; VAPORIZATION;

EID: 16244380795     PISSN: 10006818     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (31)

1. Hansch, C. Acc. Chem. Res., 1993, 26: 147
2. Murray, J. S.; Brinck, T.; Lane, P.; Paulsen, K.; Politzer, P. J. Mol. Struct. (Theochem), 1994, 307: 55
3. Murray, J. S.; Abu-Awwad, F.; Politzer, P. J. Phys. Chem. A, 1999, 103: 1853
4. Hagelin, H.; Murray, J. S.; Brinck, T.; Berthelot, M.; Politzer, P. Can. J. Chem., 1995, 73: 483
5. Haeberlein, M.; Brinck, T. J. Chem. Soc., Perkin Trans. 2, 1997: 289
6. Zou, J. W.; Zhao, W. N.; Shang, Z. C.; Huang, M. L.; Guo, M.; Yu, Q. S. J. Phys. Chem. A, 2002, 106: 11550
7. Zou, J. W.; Yu, Q. S.; Shang, Z. C. J. Chem. Soc. Perkin Trans. 2, 2001: 1439
8. Zou, J. W.; Yu, Q. S.; Shang, Z. C. Acta Chim. Sin., 2000, 58: 1247
9. Shang, Z. C.; Zou, J. W.; Huang, M. L.; Yu, Q. S. Acta Chim. Sin., 2002, 60: 647
10. Puri, S.; Chickos, J. S.; Welsh, W. J. Anal. Chem., 2001, 73: 1480
11. Huang, Q. D.; Hong, C. S. Water Res., 2002, 36: 3543
12. Cochran, J. W.; Frame, G. M. J. Chromatogr. A, 1999, 843: 323
13. Ulbrich, B.; Stahlmann, R. Arch. Toxicol., 2004, 78: 252
14. Winneke, G.; Walkowiak, J.; Lilienthal, H. Toxicology, 2002, 181: 161
15. Wang, X.; Tang, S.; Liu, S.; Cui, S.; Wang, L. Chemosphere, 2003, 51: 617
16. Staikova, M.; Wania, F.; Donaldson, D. J. Atom. Environ., 2004, 38: 213
17. Hansen, B. G.; Paya-Perez, A. B.; Rahman, M.; Larsen, B. R. Chemosphere, 1999, 39: 2209
18. Gramatica, P.; Navas, N.; Todeschini, R. Chemom. Intel. Lab. Sys., 1998, 40: 53
19. Puri, S.; Chickos, J. S.; Welsh, W. J. J. Chem. Inf. Comput. Sci., 2002, 42: 109
20. Puri, S.; Chickos, J. S.; Welsh, W. J. J. Chem. Inf. Comput. Sci., 2002, 42: 299
21. Puri, S.; Chickos, J. S.; Welsh, W. J. J. Chem. Inf. Comput. Sci., 2003, 43: 55
22. So, S. S.; Karplus, M. J. Med. Chem., 1997, 40: 4360
23. Cartwright, H. M. Neural Comput. Applic., 2002, 11: 30
24. Hornak, V.; Balaz, S.; Schaper, K. J.; Seydel, J. K. Quant. Struct.-Act. Relat., 1998, 17: 427
25. Chen, J. W.; Harner, T.; Schramm, K. W.; Quan, X.; Xue, X. Y.; Kettrup, A. Comput. Biol. Chem., 2003, 27: 405
26. Murray, J. S.; Paulsen, K.; Politzer, P. Proc. Indian. Acad. Sci. (Chem. Sci.), 1994, 116: 4910
27. Doucette, W. J.; Andren, A. W. Environ. Sci. Technol., 1987, 21: 821
28. Murray, J. S.; Politzer, P.; Famini, G. R. J. Mol. Struct. (Theochem), 1998, 454: 299
29. Famini, G. R.; Wilson, L. Y. Rev. Comput. Chem., 2002, 18: 211
30. Metrangolo, P.; Resnati, G. Chem. Eur. J, 2001, 7: 2511
31. Zou, J. W.; Zhang, B.; Hu, G. X.; Shang, Z. C.; Yu, Q. S. Acta Chim. Sin., 2004, 62: 241