2019
Cradle-to-Gate Greenhouse Gas Emissions for Twenty Anesthetic Active Pharmaceutical Ingredients Based on Process Scale-Up and Process Design Calculations
Parvatker A, Tunceroglu H, Sherman J, Coish P, Anastas P, Zimmerman J, Eckelman M. Cradle-to-Gate Greenhouse Gas Emissions for Twenty Anesthetic Active Pharmaceutical Ingredients Based on Process Scale-Up and Process Design Calculations. ACS Sustainable Chemistry & Engineering 2019, 7: 6580-6591. DOI: 10.1021/acssuschemeng.8b05473.Peer-Reviewed Original ResearchPharmaceutical drugsActive pharmaceutical ingredientsChemical engineering methodsPharmaceutical intermediatesPharmaceutical ingredientsSynthesis stepChemical compoundsProcess design calculationsLow environmental impactStoichiometric calculationsCompoundsGate greenhouse gas emissionsGate GHG emissionsIntermediatesCalculationsEmissionComparative life cycle assessmentDrugs
2017
Sooting tendencies of diesel fuels, jet fuels, and their surrogates in diffusion flames
Das D, McEnally C, Kwan T, Zimmerman J, Cannella W, Mueller C, Pfefferle L. Sooting tendencies of diesel fuels, jet fuels, and their surrogates in diffusion flames. Fuel 2017, 197: 445-458. DOI: 10.1016/j.fuel.2017.01.099.Peer-Reviewed Original ResearchYield Sooting IndexPure compoundsDouble bond equivalentsSooting tendencyCarbon atom typesTarget fuelNMR characterizationJet fuelHydrogen contentAlkyl substitutionCarbon atomsAtom typesTrace quantitiesCompoundsSooting IndexTransportation fuelsFuel surrogatesFuel hydrogen contentFuel sooting tendencySurrogate formulationFuelSoot volume fraction distributionsAliphaticAromaticsVolume fraction distribution
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