DFT study on the QSAR of nitroaromatic compound toxicity to the fathead minnow

Chinese Journal of Chemistry

Volumn 23, Issue 8, 2005, Pages 947-952

  Yan, Xiu Fen ^a   Xiao, He Ming ^a   Ju, Xue Hai ^a   Gong, Xue Dong ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Density functional theory; Nitroaromatic; Quantitative structure activity relationship; Toxicity

Indexed keywords

EID: 25144448644     PISSN: 1001604X     EISSN: None     Source Type: Journal    
DOI: 10.1002/cjoc.200590947     Document Type: Article

References (34)

1. Heike, S.; Rolf, A.; Bernd, J. Chem. Res. Toxicol. 2000, 13, 441.
2. Bailey, H. C.; Spanggord, R. J. Aquat. Toxicol. Hazard Assess. 1983, 802, 98.
3. Hall, L. H.; Maynard, E. L.; Kier, L. B. Environ. Toxicol. Chem. 1989, 8, 431.
4. Veith, G. D.; Mekenyan, O. G. Quant. Struct.-Act. Relat. 1993, 12, 349.
5. Lang, P.-Z.; Lu, G.-H. Chem. J. Chin. Univ. 1995, 16, 1083 (in Chinese).
6. Xu, J.-B.; Jing, T.-S. Chem. J. Chin. Univ. 1998, 19, 1920 (in Chinese).
7. Cronin, M. T. D.; Gregory, B. W.; Schultz, T. W. Chem. Res. Toxicol. 1998, 11, 902.
8. Yuan, X.; Lu, G.; Lang, P. Bull. Environ. Contam. Toxicol. 1997, 58, 123.
9. Xu, J.-B.; Jing, T.-S. Res. Environ. Sci. 2002, 15, 6 (in Chinese).
10. Zhao, Y.-H.; Yuan, X.; Ji, G.-D. Chemosphere 1997, 34, 1837.
11. Zhang, Q.-Y.; Luo, C.-C.; Qi, Y.-H.; Dong, L.; Wang, J.; Xu, L. Chin. J. Chem. 2004, 22, 605.
12. Feng, C.-J.; Li, M.-J.; Chen, Y.; Tang, Z.-Q. Acta Chim. Sinica 2001, 59, 853 (in Chinese).
13. Wang, L.-S.; Han, S.-K. Quantitative Structure-Activity Relationship (QSAR), Chemical Industry Press, Beijing, 1999, p. 15.
14. Lu, G.-H.; Yuan, X.; Zhao, Y.-H. Chemosphere 2001, 44, 437.
15. Wang, Z.-Y.; Han, X.-Y.; Wang, L.-S.; Zhai, Z.-C. Chin. Sci. Bull. 2004, 49, 1134 (in Chinese).
16. Xiao, H.-M.; Chen, Z.-X. The Modern Theory for Tetrazole Chemistry, Science Press, Beijing, 2000 (in Chinese).
17. Chen, L.-T.; Xiao, H.-M.; Xiao, J.-J.; Gong, X.-D. J. Phys. Chem. A 2003, 107, 11440.
18. Chen, Z.-X.; Xiao, J.-M.; Xiao, H.-M.; Chiu, Y.-N. J. Phys. Chem. A 1999, 103, 8062.
19. Zhang, J.; Xiao, H.-M. J. Chem. Phys. 2002, 116, 10674.
20. (a) Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, 1133.
21. (b) Kohn, W. Phys. Rev. Lett. 1996, 76, 3168.
22. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
23. Seminario, J. M.; Politzer, P. Modern Density Functional Theory: A Tool for Chemistry, Elsevier, Amsterdam, 1995.
24. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
25. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, 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, 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.; Gonzalez, C.; 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.7, Gaussian Inc., Pittsburgh PA, 1998.
27. Deneer, J. W.; Sinnige, T. L.; Seinen, W.; Hermens, J. L. M. Aquat. Toxicol. 1987, 10, 115.
28. Lang, P.-Z.; Ma, X.-F.; Lu, G.-H.; Wang, Y.; Bian, Y. Chemosphere 1996, 32, 1547.
29. Schüürmann, G.; Segner, H.; Jung, K. Aquat. Toxicol. 1997, 38, 277.
30. Dearden, J. C.; Cronin, M. T. D.; Schultz, T. W.; Lin, D. T. Quant. Struct.-Act. Relat. 1995, 14, 427.
31. Mosan, R. P.; Holtzman, J. L. Biochem. Biophys. Res. Commun. 1975, 67, 1267
32. Heike, S.; Rolf, A.; Bernd, J. Chem. Res. Toxicol. 2000, 13, 441.
33. Maroziene, A.; Kliukiene, R.; Sarlauskas, J.; Cenas, N. Z. Zeitschrift Fuer Naturforsch. C: J. Biosci. 2001, 56, 1157.
34. Ohkuma, Y.; Kawanishi, S. Biochem. Biophys. Res. Commun. 1999, 257, 555.