Intermolecular Interactions as the Bridge: Establishing Structure-Activity Relationships between Microscopic Features...

Organophosphorus compounds (OPCs) are highly toxic pollutants that pose a significant threat to aquatic ecosystems and human health. Among various remediation strategies, adsorption is widely recognized as the most effective method for OPC removal. A critical challenge, however, lies in rapidly predicting the adsorption performance of OPCs with various characteristics and rationally screening for optimal adsorbents, which necessitates establishing robust structure-activity relationships (SARs) between their microscopic characteristics and macroscopic adsorption performance. The development of such SARs is severely hampered by the heterogeneity of literature data and the difficulty in acquiring experimental data. To overcome this bottleneck, we introduce a two-step SAR modeling approach using MD-computed interaction energies as intermediates. We successfully applied this approach to develop SARs in both nonionic and ion-containing aqueous systems, achieving prediction accuracies over 0.90. This study is expected to provide reference for the adsorption SARs of toxic and structurally diverse organic compounds that lack sufficient literature and experimental data.