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QSAR prediction of rodent carcinogenicity for a set of chemicals currently bioassayed by the US National Toxicology Program
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1991
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Rodent CarcinogenicityPathologyToxicological MechanismMedicinal ChemistryToxicologyToxicological AspectMolecular DescriptorsPredictive ToxicologyQsar ModelEcotoxicologyExperimental ToxicologyPharmacologyElectrophilic ReactivityForensic ToxicologyQsar PredictionEnvironmental ToxicologyMedicineDrug DiscoveryToxicogenomics
A QSAR model based on the combination of two molecular descriptors--estimated electrophilic reactivity and Ashby's structural alerts--was used to predict the carcinogenicity of 44 chemicals currently bioassayed by the US National Toxicology Program. These predictions will be compared with the rodent carcinogenicity assay results as the assays are completed.