In silico prediction of the developmental toxicity of diverse organic chemicals in rodents for regulatory purposes.

ABSTRACT: The experimental determination of the developmental toxicity potential (LEL) of chemicals is not only tedious, time and resource intensive, but it also involves unethical tests on animals. In this study, we have established quantitative structure activity relationship (QSAR) models for predicting the developmental toxicity potential of chemicals in rodents following the OECD guidelines. Accordingly, decision tree forest (DTF) and decision tree boost (DTB) based local (L-QSAR), global (G-QSAR) and interspecies quantitative structure activity-activity relationship (ISC QSAAR) models were developed for estimating the LEL (lowest effective level) dose of chemicals for developmental toxicity in rats and rabbits. The structural features of chemicals responsible for developmental toxicity in rode

SUBMITTER: Basant N 

PROVIDER: S-EPMC6061034 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature