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QSTR Studies on Acute Toxicity and Mutagenicity of Halogenated Benzenes
Corresponding Author(s) : Zhi-Xiang Zhou
Asian Journal of Chemistry,
Vol. 26 No. 9 (2014): Vol 26 Issue 9
Abstract
In this paper, a quantitative structure toxicity relationship study was performed for the prediction of the acute toxicity and mutagenicity of halogenated benzenes. The molecular descriptors of halogenated benzenes have been calculated with semi-empirical AM1 and E-dragon methods and both quantitative structure toxicity relationship models for mice via the oral LD50 model and the S. typhimurium (TA98 + S9) mutagenic model of halogenated benzenes were developed using multiple linear regression (MLR) analysis. The validation results obtained from the test set indicate that the proposed models are robust and satisfactory.
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- T.G. Oberg, Environ. Sci. Pollut. Res., 9, 405 (2002); doi:10.1007/BF02987590.
- J.C. Dearden, J. Braz. Chem. Soc., 13, 754 (2002); doi:10.1590/S0103-50532002000600005.
- B. Simon-Hettich, A. Rothfuss and T. Steger-Hartmann, Toxicology, 224, 156 (2006); doi:10.1016/j.tox.2006.04.032.
- G. Patlewicz, R. Rodford and J.D. Walker, Environ. Toxicol. Chem., 22, 1885 (2003); doi:10.1897/01-461.
- G.Y. Patlewicz and D.R. Lander, Front. Biosci., 5, 418 (2013); doi:10.2741/E625.
- M. Zeng, Z. Lin, D. Yin, Y. Zhang and D. Kong, Bull. Environ. Contam. Toxicol., 86, 565 (2011); doi:10.1007/s00128-011-0285-0.
- M. Zeng, Z. Lin, D. Yin and K. Yin, Bull. Environ. Contam. Toxicol., 81, 525 (2008); doi:10.1007/s00128-008-9570-y.
- G.H. Lu, C. Wang and Y.M. Li, Biomed. Environ. Sci., 19, 457 (2006).
- Q. Zhang and L.S. Wang, Chinese J. Struct. Chem., 26, 933 (2007).
- S.C. Basak, D.R. Mills, A.T. Balaban and B.D. Gute, J. Chem. Inf. Comput. Sci., 41, 671 (2001); doi:10.1021/ci000126f.
- M.K. Leong, S.W. Lin, H.B. Chen and F.Y. Tsai, Toxicol. Sci., 116, 498 (2010); doi:10.1093/toxsci/kfq159.
- B. Hemmateenejad, J. Chemometr., 18, 475 (2004); doi:10.1002/cem.891.
- M. Jalali-Heravi and M. Asadollahi-Baboli, QSAR Comb. Sci., 27, 750 (2008); doi:10.1002/qsar.200710138.
- L. Tomatis and J. Huff, Health Perspect., 109, a458 (2001); doi:10.1289/ehp.109-a458.
References
T.G. Oberg, Environ. Sci. Pollut. Res., 9, 405 (2002); doi:10.1007/BF02987590.
J.C. Dearden, J. Braz. Chem. Soc., 13, 754 (2002); doi:10.1590/S0103-50532002000600005.
B. Simon-Hettich, A. Rothfuss and T. Steger-Hartmann, Toxicology, 224, 156 (2006); doi:10.1016/j.tox.2006.04.032.
G. Patlewicz, R. Rodford and J.D. Walker, Environ. Toxicol. Chem., 22, 1885 (2003); doi:10.1897/01-461.
G.Y. Patlewicz and D.R. Lander, Front. Biosci., 5, 418 (2013); doi:10.2741/E625.
M. Zeng, Z. Lin, D. Yin, Y. Zhang and D. Kong, Bull. Environ. Contam. Toxicol., 86, 565 (2011); doi:10.1007/s00128-011-0285-0.
M. Zeng, Z. Lin, D. Yin and K. Yin, Bull. Environ. Contam. Toxicol., 81, 525 (2008); doi:10.1007/s00128-008-9570-y.
G.H. Lu, C. Wang and Y.M. Li, Biomed. Environ. Sci., 19, 457 (2006).
Q. Zhang and L.S. Wang, Chinese J. Struct. Chem., 26, 933 (2007).
S.C. Basak, D.R. Mills, A.T. Balaban and B.D. Gute, J. Chem. Inf. Comput. Sci., 41, 671 (2001); doi:10.1021/ci000126f.
M.K. Leong, S.W. Lin, H.B. Chen and F.Y. Tsai, Toxicol. Sci., 116, 498 (2010); doi:10.1093/toxsci/kfq159.
B. Hemmateenejad, J. Chemometr., 18, 475 (2004); doi:10.1002/cem.891.
M. Jalali-Heravi and M. Asadollahi-Baboli, QSAR Comb. Sci., 27, 750 (2008); doi:10.1002/qsar.200710138.
L. Tomatis and J. Huff, Health Perspect., 109, a458 (2001); doi:10.1289/ehp.109-a458.