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Predicting the hydrolytic breakdown rates of organophosphorus chemical warfare agent simulants using association constants derived from hydrogen bonded complex formation events

Ellaby, Rebecca J., Chu, Dominique, Pepes, Antigoni, Clark, Ewan R., Hiscock, Jennifer R. (2021) Predicting the hydrolytic breakdown rates of organophosphorus chemical warfare agent simulants using association constants derived from hydrogen bonded complex formation events. Supramolecular Chemistry, . ISSN 1061-0278. (doi:10.1080/10610278.2021.1999450) (KAR id:91030)

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Official URL:
https://doi.org/10.1080/10610278.2021.1999450

Abstract

Organophosphorus (OP) chemical warfare agents (CWAs) represent an ongoing global threat, through either purposeful environmental release or the need to dispose of historic stockpiles. This presents a need for the development of novel decontamination technologies. Due to the toxic nature and legal limitations placed on OP CWAs, the use of appropriate OP simulants that mimic the reactivity but not the toxicity of the agents themselves is vital to decontamination studies. Herein, we show that association constants derived from non-specific hydrogen-bonded complexation events may be used as parameters within models to predict simulant reactivity. We also discuss the limitations that should be placed on such data.

Item Type: Article
DOI/Identification number: 10.1080/10610278.2021.1999450
Uncontrolled keywords: Hydrogen bond, simulant, chemical warfare agent, predictive models
Subjects: Q Science
Q Science > QD Chemistry > QD473 Physical properties in relation to structure
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Depositing User: Jennifer Hiscock
Date Deposited: 22 Oct 2021 08:37 UTC
Last Modified: 08 Feb 2022 14:40 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/91030 (The current URI for this page, for reference purposes)
Chu, Dominique: https://orcid.org/0000-0002-3706-2905
Clark, Ewan R.: https://orcid.org/0000-0001-7287-2631
Hiscock, Jennifer R.: https://orcid.org/0000-0002-1406-8802
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