Development of QSAR models for prediction of fish bioconcentration factors using physicochemical properties and molecular descriptors with machine learning algorithms
Yoshiyuki Kobayashi, Kenichi Yoshida
Topics & Concepts
Quantitative structure–activity relationshipBioconcentrationMolecular descriptorRandom forestMachine learningDecision treeGradient boostingFish <Actinopterygii>Support vector machineComputer scienceArtificial intelligenceEnvironmental risk assessmentPredictive modellingBiological systemChemistryBiochemical engineeringRisk assessmentEnvironmental chemistryBioaccumulationBiologyEngineeringFisheryComputer securityComputational Drug Discovery MethodsPesticide Residue Analysis and SafetyEnvironmental Toxicology and Ecotoxicology