QSTR Studies on Acute Toxicity and Mutagenicity of Halogenated Benzenes
Xiaolong Zhang, Zhixiang Zhou, Xue-Lan Fan, Yang-Hua Liu, Handong Li, Jian-Tao Wang · Asian Journal of Chemistry · 2014
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.