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