未激活的过氧单硫酸盐和过氧酸与乙烯微污染物的活性:机制和速率预测
Shikang Wu1, Ruochun Zhang2, XiaoLi Fu2
1School of Environmental Science and Engineering, Tianjin University, Tianjin 300072, China.
Water research
|April 19, 2024
概括
过氧化学物质可以降解环境中的乙烯化合物. 这项研究量化了乙烯结构如何影响降解率,开发了一种有效去除有毒化学物质的预测模型.
科学领域:
- 环境化学环境化学
- 有机化学 有机化学
- 计算化学计算化学
背景情况:
- 铁化合物在制药中广泛使用,但由于它们的流行和毒性,它们会给环境带来风险.
- 过氧化物化学物质,如过氧硫酸 (PMS) 和过氧酸 (PAA),显示出选择性乙烯降解的潜力.
- 化学结构对乙烯-氧化学相互作用的影响仍然不太清楚.
研究的目的:
- 量化评估乙烯化学结构和与过氧化化学物质的内在反应速率之间的关系.
- 开发一个预测模型来评估PMS在降解乙烯化合物的有效性.
- 为了确定环境修复的高优先级乙烯化学物质.
主要方法:
- 定量结构-活性关系 (QSAR) 分析,以将二结构与反应速率相关联.
- 理论计算 (例如,DFT) 以确定反应部位并分析结构特征.
- 开发基于SMILES的模型来预测PMS反应性.
主要成果:
- 电子吸收组被发现会对乙烯对过氧化化学物质的反应性产生负面影响.
- 在乙烯电荷分布和反应速率之间观察到强烈的相关性.
- 一个基于SMILES的模型成功预测了PMS反应性,确定了147种高产量 (HPV) 和FDA批准的药物易于降低PMS降解,毒性降低.
结论:
- 硫乙烯的化学结构显著影响过氧化化学物质的降解动力学.
- 开发的预测模型可以快速评估PMS对 thioethers环境修复的有效性.
- 这项研究强调了基于过氧化物的选择性去除具有环境意义的乙烯化合物的潜力.
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