Intermolecular Interactions as the Bridge: Establishing Structure–Activity Relationships between Microscopic Features of Organophosphorus Compounds (OPCs) and Their Adsorption Performance

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) b