Persulfate–Based Advanced Oxidation Process for Chlorpyrifos Degradation: Mechanism, Kinetics, and Toxicity Assessment DOI Creative Commons

Youxin Xu,

Chenxi Zhang,

Haobing Zou

и другие.

Toxics, Год журнала: 2024, Номер 12(3), С. 207 - 207

Опубликована: Март 9, 2024

Persulfate-based advanced oxidation process has been proven to be a promising method for the toxic pesticide chlorpyrifos (CPY) degradation in wastewater treatment. However, due limitation short-lived intermediates detection, comprehensive understanding pathway remains unclear. To address this issue, density functional theory was used analyze mechanism of CPY at M06-2X/6-311++G(3df,3pd)//M06-2X/6-31+G(d,p) level, and computational toxicology methods were employed explore toxicity its products. Results show that hydroxyl radicals (·OH) sulfate (SO4•−) initiate reactions by adding P=S bond abstracting H atom on ethyl group, rather than undergoing α-elimination pyridine ring persulfate process. Moreover, addition products attracted degraded breaking P–O bond, while abstraction through dealkylation reactions. The transformation products, including 3,5,6-trichloro-2-pyridynol, O,O-diethyl phosphorothioate, oxon, acetaldehyde, obtained theoretical calculations have detected previous experimental studies. reaction rate constants with ·OH SO4•− 6.32 × 108 9.14 M−1·s−1 room temperature, respectively, which consistent values 4.42 109 4.5 M−1 s−1. Toxicity evaluation results indicated acute chronic aquatic organisms gradually decreased during some still possess or highly levels, may pose risks human health. These research findings contribute behavior risk assessment practical

Язык: Английский

Persulfate–Based Advanced Oxidation Process for Chlorpyrifos Degradation: Mechanism, Kinetics, and Toxicity Assessment DOI Creative Commons

Youxin Xu,

Chenxi Zhang,

Haobing Zou

и другие.

Toxics, Год журнала: 2024, Номер 12(3), С. 207 - 207

Опубликована: Март 9, 2024

Persulfate-based advanced oxidation process has been proven to be a promising method for the toxic pesticide chlorpyrifos (CPY) degradation in wastewater treatment. However, due limitation short-lived intermediates detection, comprehensive understanding pathway remains unclear. To address this issue, density functional theory was used analyze mechanism of CPY at M06-2X/6-311++G(3df,3pd)//M06-2X/6-31+G(d,p) level, and computational toxicology methods were employed explore toxicity its products. Results show that hydroxyl radicals (·OH) sulfate (SO4•−) initiate reactions by adding P=S bond abstracting H atom on ethyl group, rather than undergoing α-elimination pyridine ring persulfate process. Moreover, addition products attracted degraded breaking P–O bond, while abstraction through dealkylation reactions. The transformation products, including 3,5,6-trichloro-2-pyridynol, O,O-diethyl phosphorothioate, oxon, acetaldehyde, obtained theoretical calculations have detected previous experimental studies. reaction rate constants with ·OH SO4•− 6.32 × 108 9.14 M−1·s−1 room temperature, respectively, which consistent values 4.42 109 4.5 M−1 s−1. Toxicity evaluation results indicated acute chronic aquatic organisms gradually decreased during some still possess or highly levels, may pose risks human health. These research findings contribute behavior risk assessment practical

Язык: Английский

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