标题：Indirect Photodegradation of Sulfamethoxazole and Trimethoprim by Hydroxyl Radicals in Aquatic Environment: Mechanisms, Transformation Products and Eco-Toxicity Evaluation
作者：Yang, Jiaoxue; Lv, Guochun; Zhang, Chenxi; Wang, Zehua; Sun, Xiaomin
作者机构：[Yang, Jiaoxue; Lv, Guochun; Wang, Zehua; Sun, Xiaomin] Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China.; [Zhang, Chenxi] Binzhou 更多
通讯作者地址：Sun, XM (corresponding author), Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China.
来源：INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
关键词：sulfamethoxazole (SMX); trimethoprim (TMP); hydroxyl radical (center dot; OH); transformation mechanisms; photoproducts; eco-toxicity
摘要：The bacteriostatic antibiotics, sulfamethoxazole (SMX) and trimethoprim (TMP), have frequently been found in wastewater and surface water, which raises the concerns about their ecotoxicological effects. The indirect photochemical transformation has been proven to be an efficient way to degrade SMX and TMP. In this study, the reaction mechanisms of the degradation by SMX and TMF by OH radicals were investigated by theoretical calculations. Corresponding rate constants were determined and the eco-toxicity of SMX and TMP and its degradations products were predicted using theoretical models. The results indicate that the most favorable pathways for the transformation of SMX and TMP are both center dot OH-addition reaction of benzene ring site with lowest Gibbs free energy barriers (6.86 and 6.21 kcal mol(-1)). It was found that the overall reaction rate constants of center dot OH-initial reaction of SMX and TMP are 1.28 x 10(8)M(-1)s(-1)and 6.21 x 10(8)M(-1)s(-1)at 298 K, respectively. When comparing the eco-toxicity of transformation products with parent SMX and TMP, it can be concluded that the acute and chronic toxicities of the degraded products are reduced, but some products remain harmful for organisms, especially for daphnid (toxic or very toxic level). This study can give greater insight into the degradation of SMX and TMP by center dot OH through theoretical calculations in aquatic environment.