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

Area of Science:

• Environmental Chemistry
• Computational Chemistry
• Materials Science

Background:

• Organophosphorus compounds (OPCs) are toxic pollutants threatening aquatic ecosystems and human health.
• Adsorption is an effective remediation strategy for OPC removal, but predicting performance is challenging.
• Existing methods for developing structure-activity relationships (SARs) are hindered by data heterogeneity and experimental limitations.

Purpose of the Study:

• To establish robust structure-activity relationships (SARs) for predicting organophosphorus compound (OPC) adsorption performance.
• To overcome limitations in literature and experimental data for developing SARs.
• To enable rapid prediction and rational screening of optimal adsorbents for OPC removal.

Main Methods:

• Introduced a novel two-step SAR modeling approach.
• Utilized molecular dynamics (MD)-computed interaction energies as intermediate descriptors.
• Applied the approach to both nonionic and ion-containing aqueous systems.

Main Results:

• Achieved high prediction accuracies for SARs, exceeding 0.90.
• Successfully developed SARs in diverse aqueous environments.
• Demonstrated the efficacy of the two-step modeling approach using MD-computed interaction energies.

Conclusions:

• The developed two-step SAR modeling approach effectively predicts OPC adsorption performance.
• This method provides a valuable reference for establishing adsorption SARs for toxic organic compounds with limited data.
• The study facilitates rational adsorbent screening for improved environmental remediation strategies.