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
2010
Toward molecular design for hazard reduction—fundamental relationships between chemical properties and toxicity
Voutchkova A, Ferris L, Zimmerman J, Anastas P. Toward molecular design for hazard reduction—fundamental relationships between chemical properties and toxicity. Tetrahedron 2010, 66: 1031-1039. DOI: 10.1016/j.tet.2009.11.002.Peer-Reviewed Original ResearchPhysical/chemical propertiesCommercial chemicalsChemical propertiesMolecular designChemical compoundsToxics Release InventoryCompoundsQikPropChemicalsChemical characteristicsPhysical propertiesPropertiesExcretion characteristicsEPA Toxics Release InventoryAdsorptionToxicity endpointsHuman toxicityTRI chemicalsRelease InventoryBioavailabilityToxicity