The aim of this study was to investigate the photolysis mechanism of ketoprofen (KET) under simulated sunlight. The results demonstrated that the photolysis of KET aligned well with pseudo first-order kinetics. Radical scavenging experiments and dissolved oxygen experiments revealed that the superoxide anion radical (O2˙-) played a primary role in the photolytic process in pure water. Bicarbonate slightly increased the photodegradation of KET through generating carbonate radicals, while DOM inhibited the photolysis via both attenuating light and competing radicals. Moreover, Zhujiang river water inhibited KET phototransformation. Potential KET degradation pathways were proposed based on the identification of products using LC/MS/MS and GC/MS techniques. The theoretical prediction of reaction sites was derived from Frontier Electron Densities (FEDs), which primarily involved the KET decarboxylation reaction. The ecotoxicity of the treated solutions was evaluated by employing Daphnia magna and V. fischeri as biological indicators. Ecotoxicity was also hypothetically predicted through the "ecological structure-activity relationship" (ECOSAR) program, which revealed that toxic products might be generated during the photolysis process.

译文

:本研究的目的是研究模拟日光下酮洛芬(KET)的光解机理。结果表明,KET的光解与拟一级动力学很好地吻合。自由基清除实验和溶解氧实验表明,超氧阴离子自由基(O2 ^-)在纯水中的光解过程中起主要作用。碳酸氢盐通过产生碳酸盐基团而略微增加了KET的光降解作用,而DOM通过减弱光和竞争基团抑制了光解作用。此外,珠江水抑制了KET的光转化。在使用LC / MS / MS和GC / MS技术鉴定产品的基础上,提出了潜在的KET降解途径。反应位点的理论预测来自前沿电子密度(FED),主要涉及KET脱羧反应。通过使用大型蚤(Daphnia magna)和费氏弧菌(V.fischeri)作为生物学指标评估处理过的溶液的生态毒性。还可以通过“生态结构-活性关系”(ECOSAR)程序预测生态毒性,该程序表明在光解过程中可能产生有毒产物。

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