零价铁/铜联合降解卤化消毒副产物及定量构效关系建模,Environmental Science & Technology

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零价铁/铜联合降解卤化消毒副产物及定量构效关系建模
Environmental Science & Technology ( IF 10.8 ) Pub Date : 2023-07-17 , DOI: 10.1021/acs.est.3c01960
Yan Liu ₁ , Jianfa Gao ₁ , Qingyao Zhu ₁ , Xi Zhou ₁ , Wenhai Chu ₂ , Jingxiong Huang ₁ , Changkun Liu ₁ , Bo Yang ₁ , Mengting Yang ₁

Affiliation

先前的研究报道，零价铁（ZVI）可以有效降低几种脂肪族消毒副产物（DBP）（例如卤乙酸和卤乙酰胺），并且金属铜可以显着提高去除效率。有关不同类型卤化 DBP 的 ZVI/Cu 联合降解的信息可以帮助了解由无衬里铸铁/铜管道组成的饮用水分配和储存系统中总体 DBP 的命运以及相关的潜在控制策略。在这项研究中，我们发现，除了脂肪族DBP之外，氯化和氯胺饮用水中形成的许多新出现的芳香族DBP可以被ZVI/Cu有效降解；同时，处理后总有机卤素和总离子强度显着降低。此外，基于 14 种典型芳香族 DBP 的 ZVI/Cu 组合降解速率常数，开发并验证了稳健的定量构效关系模型；它可以预测其他芳香族DBP的降解速率常数，以进行筛选和比较，优化后的描述符表明，具有较低最低未占分子轨道能量值和较高偶极矩值的DBP往往呈现较高的降解速率常数。此外，通过两个先前建立的毒性模型预测了47种DBP（属于18组）的毒性数据，表明尽管大多数DBP比其脱卤产品表现出更高的毒性，但一些DBP比其低卤化类似物表现出更低的毒性。

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Zerovalent Iron/Cu Combined Degradation of Halogenated Disinfection Byproducts and Quantitative Structure–Activity Relationship Modeling

Previous studies have reported that zerovalent iron (ZVI) can reduce several aliphatic groups of disinfection byproducts (DBPs) (e.g., haloacetic acids and haloacetamides) effectively, and the removal efficiency can be significantly improved by metallic copper. Information regarding ZVI/Cu combined degradation of different types of halogenated DBPs can help understand the fate of overall DBPs in drinking water distribution and storage systems consisting of unlined cast iron/copper pipes and related potential control strategies. In this study, we found that, besides aliphatic DBPs, many groups of new emerging aromatic DBPs formed in chlorinated and chloraminated drinking water can be effectively degraded by ZVI/Cu; meanwhile, total organic halogen and total ion intensity were reduced significantly after treatment. Moreover, a robust quantitative structure–activity relationship model was developed and validated based on the ZVI/Cu combined degradation rate constants of 14 typical aromatic DBPs; it can predict the degradation rate constants of other aromatic DBPs for screening and comparative purposes, and the optimized descriptors indicate that DBPs possessing a lower value of the lowest unoccupied molecular orbital energy and a higher value of dipole moment tend to present higher degradation rate constants. In addition, toxicity data of 47 DBPs (belonging to 18 groups) were predicted by two previously established toxicity models, demonstrating that, although most DBPs exhibit higher toxicity than their dehalogenated products, some DBPs show lower toxicity than their lowly halogenated analogs.

更新日期：2023-07-17

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