A simple QSPR model for the prediction of the adsorbability of organic compounds onto activated carbon cloth.
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, r²(adj) = 0.7551, s = 0.169 for the training set; and r² = 0.6725, r²(adj) = 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 cross-validation 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.
Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, China. xujie0@ustc.edu
J
J
Xu
L
L
Zhu
D
D
Fang
L
L
Liu
Z
Z
Bai
L
L
Wang
W
W
Xu
D000327:Adsorption; D002606:Charcoal / Q000737:chemistry; D002625:Chemistry, Organic / Q000379:methods*; D019295:Computational Biology / Q000379:methods*; D016014:Linear Models; D008956:Models, Chemical; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D013784:Textiles
D009930:Organic Chemicals; D002606:Charcoal