QSAR and Classification Study on Prediction of Acute Oral Toxicity of N-Nitroso Compounds.

ABSTRACT: To better understand the mechanism of in vivo toxicity of N-nitroso compounds (NNCs), the toxicity data of 80 NNCs related to their rat acute oral toxicity data (50% lethal dose concentration, LD₅₀) were used to establish quantitative structure-activity relationship (QSAR) and classification models. Quantum chemistry methods calculated descriptors and Dragon descriptors were combined to describe the molecular information of all compounds. Genetic algorithm (GA) and multiple linear regression (MLR) analyses were combined to develop QSAR models. Fingerprints and machine learning methods were used to establish classification models. The quality and predictive performance of all established models were evaluated by internal and external validation techniques. The best GA-MLR-

SUBMITTER: Fan T 

PROVIDER: S-EPMC6213880 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature