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

Area of Science:

• Environmental Chemistry
• Toxicology
• Computational Chemistry

Background:

• Bisphenols (BPs) are widely used in various products, raising concerns about environmental and human health risks.
• Urgent assessment of BP risks and development of regulatory strategies are needed.
• This study focuses on designing and evaluating safer BP substitutes.

Purpose of the Study:

• To design and screen high-performance bisphenol substitutes with improved environmental and human health profiles.
• To predict and rank key evaluation indicators for BPs and their substitutes.
• To simulate biodegradation pathways and assess risks of degradation products for regulatory recommendations.

Main Methods:

• Random forest classification/regression models were used to predict evaluation indicators.
• Density functional theory (DFT) was employed to simulate biodegradation pathways.
• Environmental risks of degradation products were evaluated.

Main Results:

• Environmental friendliness (64.30%) was identified as the most significant factor influencing BP and substitute evaluation.
• Human health risk (18.00%) and functionality (17.69%) were secondary factors.
• Biodegradation pathways and associated risks of degradation products were elucidated.

Conclusions:

• Environmental friendliness is the primary consideration for developing safer bisphenol alternatives.
• DFT simulations provide insights into biodegradation and environmental risk assessment.
• The findings support the development of regulatory strategies for bisphenol substitutes.