2016
Assessment of predictive models for estimating the acute aquatic toxicity of organic chemicals
Melnikov F, Kostal J, Voutchkova-Kostal A, Zimmerman J, Anastas P. Assessment of predictive models for estimating the acute aquatic toxicity of organic chemicals. Green Chemistry 2016, 18: 4432-4445. DOI: 10.1039/c6gc00720a.Peer-Reviewed Original ResearchAcute aquatic toxicityAquatic toxicityToxicity data gapsAppropriate model selectionChemical classesModel selectionSpecific chemical classesData gapsStatistical algorithmsToxicity modelChemical spaceModel applicability domainApplicability domainOrganic chemicalsMost modelsData setsChemical propertiesStructural descriptors
2012
Towards rational molecular design for reduced chronic aquatic toxicity
Voutchkova-Kostal A, Kostal J, Connors K, Brooks B, Anastas P, Zimmerman J. Towards rational molecular design for reduced chronic aquatic toxicity. Green Chemistry 2012, 14: 1001-1008. DOI: 10.1039/c2gc16385c.Peer-Reviewed Original ResearchChronic aquatic toxicityAquatic toxicityRational molecular designFrontier orbital energiesWater partition coefficientPhysical-chemical propertiesDesign of chemicalGreen chemistryDFT calculationsMolecular designElectrophilic interactionRational designOrbital energiesExperimental toxicity dataPhysicochemical propertiesDiverse aquatic speciesCommercial chemicalsNarcotic toxicityPartition coefficientsPseudokirchneriella subcapitataQikPropChemicalsChronic toxicityToxicological hazardsAquatic species
2011
Towards rational molecular design: derivation of property guidelines for reduced acute aquatic toxicity
Voutchkova A, Kostal J, Steinfeld J, Emerson J, Brooks B, Anastas P, Zimmerman J. Towards rational molecular design: derivation of property guidelines for reduced acute aquatic toxicity. Green Chemistry 2011, 13: 2373-2379. DOI: 10.1039/c1gc15651a.Peer-Reviewed Original ResearchAcute aquatic toxicityAquatic toxicityOrbital energiesMolecular orbital energiesRational molecular designFrontier orbital energiesOctanol-water partition coefficientLogPo/w valuesDesign of chemicalGreen chemistryDFT calculationsMolecular designUseful chemicalsExperimental toxicity dataPhysicochemical propertiesChemical solubilityMolecular propertiesSafer chemicalsPartition coefficientsToxicity dataLow acute toxicityToxicity concernsCompoundsAcute toxicityQikProp