Ellaby, Rebecca J., Chu, Dominique F., Pépés, Antigoni, Clark, Ewan R. ORCID: https://orcid.org/0000-0001-7287-2631 and Hiscock, Jennifer (2021) Predicting the hydrolytic breakdown rates of organophosphorus chemical warfare agent simulants using association constants derived from hydrogen bonded complex formation events. Supramolecular Chemistry, 33 (6). pp. 309-317. ISSN 1061-0278 (Print), 1029-0478 (Online) (doi:10.1080/10610278.2021.1999450)

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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
Additional Information:	R. Ellaby, D. Chu, A. Pépés, E. R. Clark and J. Hiscock would like to thank the University of Kent for funding. Additionally, J. Hiscock would also like to thank UKRI for the funding of her Future Leaders Fellowship (MR/T020415/1).
Uncontrolled Keywords:	Hydrogen bond, simulant, chemical warfare agent, predictive models
Subjects:	Q Science > Q Science (General) Q Science > QD Chemistry T Technology > TP Chemical technology
Faculty / School / Research Centre / Research Group:	Faculty of Engineering & Science Faculty of Engineering & Science > School of Science (SCI)
Last Modified:	02 Apr 2026 16:13
URI:	https://gala.gre.ac.uk/id/eprint/52716

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