Eco-toxicity and human estrogenic exposure risks from OH-initiated photochemical transformation of four phthalates in water: A computational study

Abstract

Transformation products (TPs) of emerging organic contaminates (EOCs) in water are still rarely considered in environmental risk assessment, although some have been found to be concern. OH is believed as an important reactive species both in indirect phototransformation and advanced oxidation technology. Thus, eco-toxicity and human estrogenic exposure risks of four phthalates and TPs during the OH-initiated photochemical process were investigated using computational approach. Four phthalates can be degraded through OH-addition and H-transfer pathways. The OH-addition TPs were predominant for dimethyl phthalates, while H-transfer TPs were predominant for other three phthalates. Compared with phthalates, OH-addition TPs (o-OH-phthalates) were one level more toxic to aquatic organisms, and m-OH-phthalates exhibit higher estrogenic activity. Although H-transfer TPs were less harmful than OH-addition TPs, some of them still have aquatic toxicity and estrogenic activity. Therefore, more attentions should be paid to photochemical TPs and original EOCs, particularly those exhibiting high estrogenic activity to humans.

Keywords: Aquatic toxicity; Degradation product; Estrogenic activity; Phthalates; Theoretical calculation.