DFT study on nitroaromatics toxicity to golden orfe fish

Acta Chimica Sinica

Volumn 65, Issue 17, 2007, Pages 1789-1796

  Yan, Xiu Fen ^a   Shu, Yuan Jie ^b   Wang, Lian Jun ^a   Xiao, He Ming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Density functional theory; Nitroaromatics; Quantitative structure activity relationship; toxic mechanism; Toxicity

Indexed keywords

EID: 52249088159     PISSN: 05677351     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (28)

1. Walker J. D. THEOCHEM 2003 622 167.
2. Hermens J, Balaz S, Damborsky J, Karcher W, Müller M, Peijnenburg W, Sabljic A, Sjöström M. SAR QSAR Environ. Res. 1995 3 2236.
3. Chen K.-X, Jiang H.-L, Ji R.-Y. Computer Aided Drug Design-Principle, Method and Application, Shanghai Science and Technology Press, Shanghai, 2000 (in Chinese).
4. Bailey H. C, Spanggord R. J. In Aquatic Toxicology and Hazard Assessment Eds.: Bishop W. E. Cardwell R. D. Heidolph B. B. Sixth Symposium, ASTM STP 802, American Society for Testing and Materials, Philadelphia, PA, 1983 pp. 98-107.
5. Xu M, Zhang A.-Q, Han S.-K, Wang L.-S. Chemosphere 2002 48 707.
6. Schmitt H, Altenburger R, Jastorff B. Chem. Res. Toxicol. 2000 13 441.
7. Cronin M. T. D, Netzeva T. I, Dearden J. C, Edwards R, Worgan A. D. P. Chem. Res. Toxicol. 2004 17 545.
8. Wang X.-D, Yin C.-S, Wang L.-S. Chemosphere 2002 46 1045.
9. Yan X.-F, Xiao H.-M, Gong X.-D, Ju X.-H. Chemosphere 2005 59 467.
10. Yan X.-F, Xiao H.-M, Ju X.-H, Gong X.-D. Chin. J. Chem. 2005 23 947.
11. Yan X.-F, Xiao H.-M, Ju X.-H, Gong X.-D. Acta Chim. Sinica 2006 64 375 (in Chinese).
12. Yan X.-F, Xiao H.-M, Gong X.-D, Ju X.-H. THEOCHEM 2006 764 141.
13. Xiao H.-M, Chen Z.-X. The Modern Theory for Tetrazole Chemistry, Science Press, Beijing, 2000 (in Chinese).
14. Chen Z.-X, Xiao J.-M, Xiao H.-M, Chiu Y.-N. J. Phys. Chem. A 1999 103 8062.
15. Zhang J, Xiao H.-M. J. Chem. Phys. 2002 116 10674.
16. Chen L.-T, Xiao H.-M, Xiao J.-J, Gong X.-D. J. Phys. Chem. A 2003 107 11440.
17. Xiao J.-J, Zhang J, Yang D, Xiao H.-M. Acta Chim. Sinica 2002 60 2110 (in Chinese).
18. Chen L.-T, Xiao H.-M, Xiao J.-J. Acta Chim. Sinica 2003 61 1169 (in Chinese).
19. Xiao H.-M. Structures and Properties of High Energetic Compounds, National Defence Industry Press, Beijing, 2004 (in Chinese).
20. Kohn W, Sham L. J. Phys. Rev. 1965 140 1133.
21. Parr R. G, Yang W. Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
22. Seminario J. M, Politzer P. Modern Density Functional Theory: A Tool for Chemistry, Elsevier, Amsterdam, 1995.
23. Lee C, Yang W, Parr R. G. Phys. Rev. B 1988 37 785.
24. Becke A. D. J. Chem. Phys. 1993 98 5648.
25. 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.
26. Zhan C.-G, Nichols J. A, Dixon D. A. J. Phys. Chem. A 2003 107 4184.
27. Lu W.-D, Zhu Y.-L, Sha J. SPSS for Windows, Electronic Industrial Press, Beijing, 1997.
28. Leung K. H, Yao M, Stearns R, Lee Chiu S.-H. Chem.-Biol. Interact. 1995 97 37.