The transformation of Benzophenone-3 in natural waters and AOPs: the roles of reactive oxygen species and potential environmental risks of products

Abstract 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.