东华大学学报（英文版）2025，Vol.42Issue(6)：628-638,11.DOI:10.19884/j.1672-5220.202411016
基于Langmuir吸附等温线的活性炭吸附QSAR模型
QSAR Model of Activated Carbon Adsorption Based on Langmuir Adsorption Isotherm
摘要
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 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.关键词
定量构效关系(QSAR)/吸附/活性炭/多元线性回归Key words
quantitative structure-activity relationship(QSAR)/adsorption/activated carbon/multiple linear regression(MLR)分类
化学化工引用本文复制引用
谭婷,魏群山,刘琼,申哲民,宋新山,王宇晖,CHARLES Nzila,CHRISTOPHER W.K.Chow..基于Langmuir吸附等温线的活性炭吸附QSAR模型[J].东华大学学报（英文版）,2025,42(6):628-638,11.基金项目
National Natural Science Foundation of China(No.21876025) （No.21876025）
National Key R&D Program of China(No.2023YFC3207204) （No.2023YFC3207204）
Shanghai Municipal Education Commission Artificial Intelligence-Enabled Scientific Research Plan,China(No.SMEC-AI-DHUZ-07) （No.SMEC-AI-DHUZ-07）
