Theoretical insights into the degradation mechanisms, kinetics and eco-toxicity of oxcarbazepine initiated by OH radicals in aqueous environments

作     者：Yanhui Sun Ming Li Mohammad Hassan Hadizadeh Lin Liu Fei Xu Yanhui Sun;Ming Li;Mohammad Hassan Hadizadeh;Lin Liu;Fei Xu

作者机构：College of Environment and Safety EngineeringQingdao University of Science and TechnologyQingdao 266042China Environment Research InstituteShandong UniversityQingdao 266237China 

出 版 物：《Journal of Environmental Sciences》 (环境科学学报（英文版）)

年 卷 期：2023年第129卷第7期

页      面：189-201页

核心收录：

学科分类：07[理学] 09[农学] 0903[农学-农业资源与环境] 0713[理学-生态学] 

基　　金：This work was supported by the Shandong Provincial Natural Science Foundation of China(No.ZR2021MB039) the National Natural Science Foundation of China(No.21607089) the Shandong Provincial Key Research and Development Program(Major Scientific and Technological Innovation Project)(No.2020CXGC011402) 

主　　题：Oxcarbazepine OH radicals Degradation mechanisms Kinetic calculation Eco-toxicity evaluation 

摘      要：As an anticonvulsant,oxcarbazepine(OXC)has attracted considerable attention for its potential threat to aquatic *** functional theory has been used to study the mechanisms and kinetics of OXC degradation initiated by OH radicals in aqueous environment.A total of fourteen OH-addition pathways were investigated,and the addition to the C8 position of the right benzene ringwas themost vulnerable pathway,resulting in the intermediate *** H-abstraction reactions initiated by OH radicalswere also explored,where the extraction site of the methylene group(C14)on the seven-member carbon heterocyclic ring was found to be the optimal *** calculations show that the total rate constant of OXC with OH radicals is 9.47×10^(9)(mol/L)^(−1)sec^(−1),and the half-life time is 7.32 s at 298 K with the[·OH]of 10^(−11) mol/***,the branch ratio values revealed that OH-addition(89.58%)shows more advantageous than H-abstraction(10.42%).To further understand the potential eco-toxicity of OXC and its transformation products to aquatic organisms,acute toxicity and chronic toxicity were evaluated using ECOSAR *** toxicity assessment revealed that most degradation products such as OXC-2OH,OXC-4OH,OXC-1O-1OOH,and OXC-1OH’are innoxious to fish and ***,green algae are more sensitive to these *** study can provide an extensive investigation into the degradation of OXC by OH radicals and enrich the understanding of the aquatic oxidation processes of pharmaceuticals and personal care products(PPCPs).