QSTR Analysis of Acute Rat Oral Toxicity of Amide Pesticides

Abstract

The rodent acute toxicity is gaining much attention in the ecotoxicological assessment of chemicals. Among the available amide pesticides, the majority of compounds are lacking the experimental toxicity values of rat oral toxicity. In order to explore the structural alerts for toxicity and to fill the toxicity data gap through in silico studies, a series of statistically robust local quantitative structure-toxicity relationship (QSTR) models were developed for the prediction of acute oral toxicity of amide pesticides on rat following OECD principles. The mechanistic interpretation indicated types of amide, the presence of halogen, and SO2 functionality were influential for the toxicity. Applicability domain (AD) analysis and prediction reliability indicators assured the robustness and reliability of the developed models. The detailed analyses of the AD as well the consensus predictions of the unknown compounds were commented for their toxic nature, and prioritization was done for similar classes of compounds without experimental values.