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
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