QSAR Model of Activated Carbon Adsorption Based on Langmuir Adsorption Isotherm.

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 Qm 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 R²adj of 0. 87, an internal validation coefficient q2 of 0. 81, and an external validation coefficient Q²ext 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. [ABSTRACT FROM AUTHOR]