title: Identifying and designing chemicals with minimal acute aquatic toxicity.
abstract: Industrial ecology has revolutionized our understanding of material stocks and flows in our economy and society. For this important discipline to have even deeper impact, we must understand the inherent nature of these materials in terms of human health and the environment. This paper focuses on methods to design synthetic chemicals to reduce their intrinsic ability to cause adverse consequence to the biosphere. Advances in the fields of computational chemistry and molecular toxicology in recent decades allow the development of predictive models that inform the design of molecules with reduced potential to be toxic to humans or the environment. The approach presented herein builds on the important work in quantitative structure-activity relationships by linking toxicological and chemical mechanistic insights to the identification of critical physical-chemical properties needed to be modified. This in silico approach yields design guidelines using boundary values for physiochemical properties. Acute aquatic toxicity serves as a model endpoint in this study. Defining value ranges for properties related to bioavailability and reactivity eliminates 99% of the chemicals in the highest concern for acute aquatic toxicity category. This approach and its future implementations are expected to yield very powerful tools for life cycle assessment practitioners and molecular designers that allow rapid assessment of multiple environmental and human health endpoints and inform modifications to minimize hazard.
authors.affiliation: Sustainability A to Z, LLC, Guilford, CT 06437; and.
authors.forename: Jakub
authors.initials: J
authors.lastname: Kostal
authors.affiliation: Department of Chemistry, George Washington University, Washington, DC 20052;
authors.forename: Adelina
authors.initials: A
authors.lastname: Voutchkova-Kostal
authors.affiliation: School of Forestry and Environmental Studies and.
authors.forename: Paul T
authors.initials: PT
authors.lastname: Anastas
authors.affiliation: School of Forestry and Environmental Studies and Department of Chemical and Environmental Engineering, Yale University, New Haven, CT 06511 julie.zimmerman@yale.edu.
authors.forename: Julie Beth
authors.initials: JB
authors.lastname: Zimmerman
mesh_terms: D000818:Animals; D059001:Aquatic Organisms / Q000187:drug effects*; D003530:Cyprinidae; D003621:Daphnia; D016002:Discriminant Analysis; D004463:Ecology / Q000379:methods* / Q000639:trends; D055772:Green Chemistry Technology / Q000379:methods* / Q000639:trends; D015386:Hazardous Substances / Q000633:toxicity*; D006801:Humans; D007221:Industry / Q000379:methods* / Q000592:standards; D007928:Lethal Dose 50; D016014:Linear Models; D023382:Toxicity Tests, Acute / Q000379:methods*
chemical_list: D015386:Hazardous Substances
keywords: green chemistry; rational design; safer chemicals; toxicity prediction