Quantitative structure activity relationship (QSAR) modeling for adsorption of organic compounds by activated carbon based on Freundlich adsorption isotherm.

ABSTRACT: The Freundlich isotherm parameters K and 1/n are typically regarded as empirical constants. However, the underlying theoretical basis for the widespread applicability of the Freundlich isotherm in describing adsorption processes for diverse organic compounds remains unclear. In this study, we successfully elucidated the reason by developing two optimal quantitative structure-activity relationship (QSAR) models: one correlating K with quantum chemical parameters and another linking 1/n to these parameters. The modeling results demonstrated that both K and 1/n exhibit strong correlations with specific quantum chemical descriptors, indicating that the empirical Freundlich isotherm's applicability is fundamentally linked to the molecular structural characteristics of organic compounds. Key qua

SUBMITTER: Ding S 

PROVIDER: S-EPMC12704836 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature