Studies on the quantitative structure-activity relationship of toxicity of chlorophenol serial compounds in the ab initio methods and substitutive position of chlorine atom (NPCS)

Jiegou Huaxue

Volumn 26, Issue 8, 2007, Pages 933-938

  Zheng, Qing ^a,b   Wang, Lian Sheng ^a,b  

^a YANCHENG INSTITUTE OF TECHNOLOGY   (China)

^b NANJING UNIVERSITY   (China)

Author keywords

Chlorophenol; Density functional theory (DFT); Linear dissolving energy theory; QSAR; Substitutive position of chlorine atom (N pcs); Toxicity ( lgEC50)

Indexed keywords

EID: 34548561596     PISSN: 02545861     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (13)

1. Blum, D. J. W.; Speece, R. E. Ecotoxi. Env. Saf. 1991, 22, 198-224.
2. Liu, G. S.; Song, X. P.; Yu, J. G.; Qian, X. H. J. Jiangxi Normal Univer. 2001, 25, 313-316.
3. Yu, R. L.; Hu, G. R. Environ. Sci. Technol. 2005, 28, 20-22.
4. Du, X. H. Environ. Chem. 2001, 20, 151-156.
5. Du, X. H. J. Toxicol. 2005, 19, 297-299.
6. Xu, W. G.; Wang, D.; Zhu, L.; Zhao, Y.; Yang, J. C. J. Inner Mongolia Univer. Technol. 2005, 24, 101-104.
7. Zhao, H. M.; Zhang, X. C; Yu, J.; Wang, Z. Y. Chin. J. Struct. Chem. 2006, 25, 265-270.
8. Yang, G. Y.; Yu, J.; Wang, Z. Y.; Liu, H. X. Chin. J. Struct. Chem. 2006, 25, 1134-1140.
9. Zhang, X. C.; Yu, J.; Wang, Z. Y.; Liu, H. X. Chin. J. Struct. Chem. 2006, 25, 823-829.
10. Wang, Z. Y.; Han, X. Y.; Wang, L. S. Chin. J. Struct. Chem. 2005, 24, 851-857.
11. Zhai, Z. C.; Wang, Z. Y.; Wang, L. S. J. Mol. Struct. (THEOCHEM) 2005, 724, 115-124.
12. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zafazewski, 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.; Pomelli, 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.; Foresman, I. 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.
13. Aiserkle. QSAR in Environmental Toxicology, D Reidel Publishing Company 1984.