Comparison of in silico tools for evaluating rat oral acute toxicity.

  title={Comparison of in silico tools for evaluating rat oral acute toxicity.},
  author={Rodolfo Gonella Diaza and Serena Manganelli and Alessandro Esposito and Alessandra Roncaglioni and Alberto Manganaro and Emilio Benfenati},
  journal={SAR and QSAR in environmental research},
  volume={26 1},
Different in silico models have been developed and implemented for the evaluation of mammalian acute toxicity, exploring acute oral toxicity data expressed as median lethal dose (LD(50)). We compared five software programs (TOPKAT, ACD/ToxSuite, TerraQSAR, ADMET Predictor and T.E.S.T.) using a dataset of 7417 chemicals. We tested the models' performance using the quantitative results and, in classification, the toxicity threshold defined within the Classifying, Labelling and Packaging (CLP… CONTINUE READING

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