A multi-framework for bisphenols based on their high performance and environmental friendliness: Design, screening,...

Bisphenols (BPs) have gained significant attention due to their extensive use in the production of medical equipment, packaging materials, and everyday commodities. Urgent attention is required for assessing and identifying the risks associated with BP exposure to the environment and human health, as well as developing regulatory strategies. In this paper, 29 common BPs were selected as the research object, high-performance BP substitutes with environmental and human health friendliness characteristics were designed and screened. The above eight BP substitutes were considered as examples, and the first-level evaluation indicators of BPs and their substitutes were predicted using a random forest classification/regression model. Subsequently, the key indicators affecting the first-level evaluation indicators were ranked. The ranking results were environmental friendliness (64.30%) > human health risk (18.00%) > functionality (17.69%), indicating that environmental friendliness was the main influencing factor for the first-level evaluation indicators of BPs and their substitutes. Therefore, the study employed density functional theory (DFT) to simulate the biodegradation pathways of BPs and their substitutes in contaminated soil and landfill leachate, using Derivative-50 as an example. Furthermore, the environmental risk associated with the degradation products was evaluated, and regulatory recommendations based on risk identification were proposed.