A simple QSPR model for the prediction of the adsorbability of organic compounds onto activated carbon cloth
作者：Jie Xu, Ligen Zhu, Dong Fang, Li Liu, Zikui Bai, Luoxin Wang, Weilin Xu
關鍵字：adsorption; activated carbon fibres; quantitative structure-property relationship; multiple linear regression
論文來源：期刊
具體來源：SAR and QSAR in Environmental Research
發表時間：2013年
A quantitative structure-property relationship (QSPR) model was proposed
between the molecular descriptors representing the molecular structure and the
Freundlich adsorbability parameter (K) for a set of 55 organic compounds onto
activated carbon cloth. The best linear model was composed of three descriptors,
which were selected by stepwise multiple linear regression (MLR) analysis. The
statistical parameters provided by the linear model were r2 = 0.7744, r2adj = 0.7551, s = 0.169 for the training set; and r2 = 0.6725, r2adj = 0.6316, s = 0.196 for the external test set, respectively. The stability and predictive power of the proposed
model were further verified using Y-randomization tests, five-fold crossvalidation
and leave-many-out cross-validation. The model may give some insight into the main structural features that affect the adsorption of the investigated compounds onto activated carbon cloth.