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