Benzophenone-3 (BP-3) is a widespread emerging organic pollutant. However, little is known about the synergistic effect of various reactive oxygen species (ROS) in natural waters and wastewater treatment plants on its transformation. In this study, the indirect photochemical behavior of BP-3 in the natural aquatic environments and the degradation process in the AOPs system were investigated by theoretical chemistry calculations. Besides the potential eco-toxicity effects, health effects, and bioaccumulation of the transformation products were assessed by computational toxicology. Results of transformation mechanism and kinetics showed that OH· and ¹O₂ are the keys to the transformation of BP-3, whereas the role of HO₂· and O₃ can be ignored. AOPs based on OH· and ¹O₂ could lead to the rapid transformation of BP-3, while the transformation of BP-3 in natural waters is slow, and even environmental persistence can be observed. However, dissolved organic matter (DOM) promotes the indirect phototransformation of BP-3 in natural waters. A variety of transformation products are generated under the synergistic effects of ROS, H₂O, and ³O₂. Assessments of environmental risks indicated that the potential eco-toxicity and health effects of the main products are significantly lower than that of the parent BP-3. More importantly, low bioaccumulation of transformation products would not enlarge their eco-toxicity and health effects. This study not only gives valuable insights into the indirect phototransformation of BP-3 in natural waters but also provides theoretical support for the feasibility of BP-3 degradation in industrial wastewater by AOPs based on OH· and ¹O₂.

苯甲酮 3 (BP-3) 是一种广泛存在的新兴有机污染物。然而，关于天然水和废水处理厂中各种活性氧（ROS）对其转化的协同作用知之甚少。本研究通过理论化学计算研究了 BP-3 在天然水生环境中的间接光化学行为以及 AOPs 系统中的降解过程。除了潜在的生态毒性影响外，还通过计算毒理学评估了转化产物的健康影响和生物累积性。转化机理和动力学结果表明，OH·和¹ O ₂是BP-3转化的关键，而HO ₂ ·和O ₃可以忽略。基于OH·和¹ O ₂的AOPs可导致BP-3快速转化，而BP-3在天然水体中转化缓慢，甚至可以观察到环境持久性。然而，溶解有机物 (DOM) 促进了 BP-3 在天然水中的间接光转化。_{在ROS、H 2} O、³ O ₂的协同作用下产生多种转化产物. 环境风险评估表明，主要产品的潜在生态毒性和健康影响明显低于母体BP-3。更重要的是，转化产物的低生物蓄积性不会扩大其生态毒性和健康效应。该研究不仅为BP-3在天然水中的间接光转化提供了有价值的见解，而且为基于OH·和¹ O ₂的AOPs降解工业废水中BP-3的可行性提供了理论支持。