Historically, parathion experienced extensive application as a pesticide until it was eventually banned due to its toxicity. Indeed, while parathion itself it toxic, it metabolizes to a far more toxic compound, paraoxon, in the human body. Given its usage in the environment, it is crucial to understand the degradation mechanism and what factors may influence it. Past experimental work has explored the degradation of parathion to ascertain the kinetics as a function of environment and speculated that the reactivity occurs at the phosphate-sulfur double bond. In our work, we have focused on the degradation of parathion and paraoxon via hydroxide attack in differing environments. A rigorous approach was used in order to elucidate the mechanism. The effect of the environment, i.e., level of basicity and solvation by means of explicit water molecules, will be presented.

Mechanistic insights into parathion degradation: A density functional theory approach

ACS Fall 2021

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