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Structure-to-process design framework for developing safer pesticides

Rational design of pesticides with tunable degradation properties and minimal ecotoxicity is among the grand challenges of green chemistry. While computational approaches have gained traction in predictive toxicology, current methods lack the necessary multifaceted approach and design-vectoring tool...

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Autores principales: Lewer, Jessica M., Stickelman, Zachary R., Huang, Jessica H., Peloquin, John F., Kostal, Jakub
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Association for the Advancement of Science 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8967227/
https://www.ncbi.nlm.nih.gov/pubmed/35353571
http://dx.doi.org/10.1126/sciadv.abn2058
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author Lewer, Jessica M.
Stickelman, Zachary R.
Huang, Jessica H.
Peloquin, John F.
Kostal, Jakub
author_facet Lewer, Jessica M.
Stickelman, Zachary R.
Huang, Jessica H.
Peloquin, John F.
Kostal, Jakub
author_sort Lewer, Jessica M.
collection PubMed
description Rational design of pesticides with tunable degradation properties and minimal ecotoxicity is among the grand challenges of green chemistry. While computational approaches have gained traction in predictive toxicology, current methods lack the necessary multifaceted approach and design-vectoring tools needed for system-based chemical development. Here, we report a tiered computational framework, which integrates kinetics and thermodynamics of indirect photodegradation with predictions of ecotoxicity and performance, based on cutoff values in mechanistically derived physicochemical properties and electronic parameters. Extensively validated against experimental data and applied to 700 pesticides on the U.S. Environmental Protection Agency’s registry, our simple yet powerful approach can be used to screen existing molecules to identify application-ready candidates with desirable characteristics. By linking structural attributes to process-based outcomes and by quantifying trade-offs in safety, depletion, and performance, our method offers a user-friendly roadmap to rational design of novel pesticides.
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spelling pubmed-89672272022-04-11 Structure-to-process design framework for developing safer pesticides Lewer, Jessica M. Stickelman, Zachary R. Huang, Jessica H. Peloquin, John F. Kostal, Jakub Sci Adv Physical and Materials Sciences Rational design of pesticides with tunable degradation properties and minimal ecotoxicity is among the grand challenges of green chemistry. While computational approaches have gained traction in predictive toxicology, current methods lack the necessary multifaceted approach and design-vectoring tools needed for system-based chemical development. Here, we report a tiered computational framework, which integrates kinetics and thermodynamics of indirect photodegradation with predictions of ecotoxicity and performance, based on cutoff values in mechanistically derived physicochemical properties and electronic parameters. Extensively validated against experimental data and applied to 700 pesticides on the U.S. Environmental Protection Agency’s registry, our simple yet powerful approach can be used to screen existing molecules to identify application-ready candidates with desirable characteristics. By linking structural attributes to process-based outcomes and by quantifying trade-offs in safety, depletion, and performance, our method offers a user-friendly roadmap to rational design of novel pesticides. American Association for the Advancement of Science 2022-03-30 /pmc/articles/PMC8967227/ /pubmed/35353571 http://dx.doi.org/10.1126/sciadv.abn2058 Text en Copyright © 2022 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution License 4.0 (CC BY). https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution license (https://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Physical and Materials Sciences
Lewer, Jessica M.
Stickelman, Zachary R.
Huang, Jessica H.
Peloquin, John F.
Kostal, Jakub
Structure-to-process design framework for developing safer pesticides
title Structure-to-process design framework for developing safer pesticides
title_full Structure-to-process design framework for developing safer pesticides
title_fullStr Structure-to-process design framework for developing safer pesticides
title_full_unstemmed Structure-to-process design framework for developing safer pesticides
title_short Structure-to-process design framework for developing safer pesticides
title_sort structure-to-process design framework for developing safer pesticides
topic Physical and Materials Sciences
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8967227/
https://www.ncbi.nlm.nih.gov/pubmed/35353571
http://dx.doi.org/10.1126/sciadv.abn2058
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