QSTR Studies on Acute Toxicity and Mutagenicity of Halogenated Benzenes

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.