Interspecies Quantitative Structure-Toxicity-Toxicity Relationships for Predicting the Acute Toxicity of Organophosphorous Compounds

Abstract

: Median lethal concentration values are commonly used to express the relative risk related to the acute toxicity of chemicals. In this paper, we considered rat and mouse acute toxicity (LD 50 ) data of organophosphorous compounds (OPs) with diverse structures. Interspecies QSTTR (quantitative structure-toxicity–toxicity relationships) models were developed to predict the mouse oral acute toxicity using the multiple linear regression (MLR) approach. Descriptors were calculated from the OPs structures optimized by molecular mechanics calculations. Model validation was performed using several statistical parameters. The results suggest the suitability of the developed QSTTR models to reliably predict the acute toxicity of OPs.