QSAR Model of Activated Carbon Adsorption Based on Langmuir Adsorption Isotherm

Abstract

From a quantum chemistry standpoint, the impact of the structural properties of the compounds on activated carbon's adsorption ability was specifically investigated.The compounds whose adsorption behavior followed the Langmuir isotherm model were selected as the research objects.An optimal quantitative structure-activity relationship(QSAR) model was built by using the multiple linear regression(MLR) method, with the saturation adsorption capacity Q_m from the Langmuir adsorption isotherm as the response variable and the structural parameters of 50 organic compounds as independent variables.The results show that the optimal model exhibits good stability, reliability and robustness, with a regression coefficient R² of 0.88, an adjusted regression coefficient R_adj² of 0.87, an internal validation coefficient q² of 0.81, and an external validation coefficient Q_ext² of 0.68.The variables included in the optimal model indicate that the polarity of the molecule, the molecular potential energy, and the stability and bonding strength of the organic compound are the main factors affecting the adsorption on activated carbon.The results provide key information for predicting the adsorption capacity of organic compounds on activated carbon and offer a theoretical reference for adsorption treatment in water environments.

Keywords

quantitative structure-activity relationship (QSAR) / adsorption / activated carbon / multiple linear regression (MLR)

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Funding

National Natural Science Foundation of China(21876025)

National Key R&D Program of China(2023YFC3207204)

Shanghai Municipal Education Commission Artificial Intelligence-Enabled Scientific Research Plan, China(SMEC-AI-DHUZ-07)