Mechanistic insight into the degradation of ciprofloxacin in water by hydroxyl radicals

激进的 化学 氢原子萃取 羟基自由基 反应性(心理学) 光化学 降级(电信) 反应机理 哌嗪 动力学 密度泛函理论 组合化学 计算化学 有机化学 催化作用 病理 替代医学 物理 电信 医学 量子力学 计算机科学
作者
Jianfeng Zhu,Hongwu Wang,Abing Duan,Yanqiong Wang
出处
期刊:Journal of Hazardous Materials [Elsevier BV]
卷期号:446: 130676-130676 被引量:30
标识
DOI:10.1016/j.jhazmat.2022.130676
摘要

Ciprofloxacin (CIP), an effective antibacterial drug, is widely used to treat bacterial infections in humans and animals. However, drug pollution from residues and the development of resistant genes may pose serious ecological risks. Among the known methods of CIP degradation, advanced oxidation technology initiated by hydroxyl radicals exhibits great potential. However, an in-depth study of the degradation mechanism is difficult because of the limitations of the testing methods. In this study, CIP oxidation by hydroxyl radicals was evaluated using density functional theory (DFT), and the thermodynamics, kinetics, and toxicity were investigated. The results show that CIP oxidation occurs mainly through the piperazine ring, benzene ring, and CC. High reactivity is achieved in the initial reactions, where only five reactions are not thermodynamically spontaneous. Reactions involving direct hydrogen abstraction by oxygen in this system are superior to the indirect reactions. Some theoretically predicted products, such as P6 and P11, are consistent with those reported in previous experiments, indicating that the theoretical study can provide supplementary information about the oxidation paths. The branching ratios for the hydrogen atom abstraction and addition reactions were 37. 45% and 62.55%, respectively. Finally, this reaction system is completely nontoxic based on toxicity assessment.
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