Quantitative Structure-Toxicity Relationship for Predicting Acute Toxicity of Alkylbenzenes
Zhi Xiang Zhou, Yang Hua Liu · Applied Mechanics and Materials · 2014
Acute toxicity is an important toxicological endpoint which poses a great concern being the major determinants of health problem, a quantitative structure toxicity relationship (QSTR) study was performed for the prediction of the acute toxicity of alkylbenzenes. The molecular descriptors of alkylbenzenes have been calculated with semi-empirical AM1 and E-dragon methods, and QSTR model for mice via the oral LD50 model of alkylbenzenes was developed using multiple linear regression (MLR) analysis.