Ozonolysis of ketoprofen in polluted water:Reaction pathways,kinetics,removal efficiency,and health effects  

作　　者：Qiong Mei Zhaoxu Qiu Jinchan Jiang Mingxue Li Qizhao Wang Maoxia He 

机构地区：[1]School of Land Engineering,Shaanxi Key Laboratory of Land Consolidation,Chang’an University,Xi’an 710064,China [2]School of Water and Environment,Chang’an University,Xi’an 710054,China [3]Environment Research Institute,Shandong University,Qingdao 266237,China [4]Weihai Water Conservancy Service Center,Weihai 264200,China

出　　处：《Journal of Environmental Sciences》2025年第1期451-461,共11页环境科学学报(英文版)

基　　金：supported by the National Nature Science Foundation of China(Nos.21777087 and 22276109);the Natural Science Basic Research Fund of Shaanxi Province(No.2023-JC-QN-0099);the Fundamental Research Funds for the Central Universities,CHD(No.300102352101);the Innovative Research Team for Science and Technology of Shaanxi Province(No.2022TD-04).

摘　　要：Ketoprofen(KET),as a non-steroidal anti-inflammatory drug frequently detected in aqueous environments,is a threat to human health due to its accumulation and low biodegradability,which requires the transformation and degradation of KET in aqueous environments.In this paper,the reaction process of ozone-initiated KET degradation in water was investigated using density functional theory(DFT)method at the M06-2X/6-311++g(3df,2p)//M06-2X/6-31+g(d,p)level.The detailed reaction path of KET ozonation is proposed.The thermodynamic results show that ozone-initiated KET degradation is feasible.Under ultraviolet irradiation,the reaction of ozone with water can also produce OH radicals(HO·)that can react with KET.The degradation reaction of KET caused by HO·was further studied.The kinetic calculation illustrates that the reaction rate(1.99×10-1(mol/L)^(-1)sec^(-1))of KET ozonation is relatively slow,but the reaction rate of HO·reaction is relatively high,which can further improve the degradation efficiency.On this basis,the effects of pollutant concentration,ozone concentration,natural organic matter,and pH value on degradation efficiency under UV/O3 process were analyzed.The ozonolysis reaction of KET is not sensitive to pH and is basically unaffected.Finally,the toxicity prediction of oxidation compounds produced by degradation reaction indicates that most of the degradation products are harmless,and a few products containing benzene rings are still toxic and have to be concerned.This study serves as a theoretical basis for analyzing the migration and transformation process of anti-inflammatory compounds in the water environment.

关 键 词：Ozonolysis Ketoprofen Degradation mechanisms OH radicals Aquatic toxicity Degradation efficiency 

分 类 号：X52[环境科学与工程—环境工程]