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Towards a comprehensive understanding of malathion degradation: theoretical investigation of degradation pathways and related kinetics under alkaline conditions
Environmental Science: Processes & Impacts ( IF 5.5 ) Pub Date : 2021-07-22 , DOI: 10.1039/d1em00181g
Robert W Lamb 1 , Harley McAlexander , Christa M Woodley , Manoj K Shukla
Affiliation  

Malathion is a commercially available insecticide that functions by acting as an acetylcholinesterase inhibitor. Of more significant concern, if left in the environment, some of the products observed from the degradation of malathion can function as more potent toxins than the parent compound. These compounds may threaten human life if they are present in high quantities during operation in contaminated or industrial areas. Several experimental studies have been performed to elucidate the possible degradation products of malathion under various conditions to probe both the application of potential remediation methods and the environmental fate of the degradation products. However, only limited computational studies have been reported to delineate the mechanism by which malathion degrades under environmental conditions and how these degradation mechanisms are intertwined with one another. Herein, M06-2X DFT computations were employed to develop comprehensive degradation pathways from the parent malathion compound to a multitude of experimentally observed degradation products. These data corroborate experimental observations that multiple degradation pathways (ester hydrolysis and elimination) are in competition with each other, and the end-products can therefore be influenced by environmental factors such as temperature. Furthermore, the products resulting from any of the initial degradation pathways (ester hydrolysis, elimination, or P–S hydrolysis) can continue to degrade under the same conditions into compounds that are also reported to be toxic.

中文翻译:

全面了解马拉硫磷降解:碱性条件下降解途径和相关动力学的理论研究

马拉硫磷是一种市售的杀虫剂,其作用是作为乙酰胆碱酯酶抑制剂。更重要的问题是,如果留在环境中,从马拉硫磷降解中观察到的一些产物会产生比母体化合物更强大的毒素。如果这些化合物在污染区或工业区运行期间大量存在,则可能威胁人类生命。已经进行了几项实验研究,以阐明马拉硫磷在各种条件下可能的降解产物,以探讨潜在修复方法的应用和降解产物的环境归宿。然而,据报道,只有有限的计算研究描绘了马拉硫磷在环境条件下降解的机制以及这些降解机制如何相互交织。在此,M06-2X DFT 计算用于开发从母体马拉硫磷化合物到大量实验观察到的降解产物的综合降解途径。这些数据证实了实验观察结果,即多种降解途径(酯水解和消除)相互竞争,因此最终产品会受到温度等环境因素的影响。此外,任何初始降解途径(酯水解、消除、
更新日期:2021-07-28
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