Accurate Prediction of the Adsorption Capabilities of Synthetic Organic Contaminants by Single‐Walled Carbon Nanotubes. Issue 8 (28th February 2019)

• Record Type: Journal Article
• Authors: Muliadi, Yeremia K.; Huang, Shuheng; Zhang, Duo; Shi, Tingting; Chen, Linxin; Mei, Hu
• Is Part Of: ChemistrySelect. Volume 4:Issue 8(2019)
• Page Start: 2449
• Page End: 2452
• Publication Date: 2019-02-28
• Subjects: adsorption -- carbon nanotube -- partial least squares -- quantitative structure-property relationship -- stepwise multiple regression -- synthetic organic contaminant; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.201803406
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: In this work, quantitative structure‐property relationship (QSPR) was employed to predict the adsorption capabilities of 40 synthetic organic contaminants (SOCs) by single‐walled carbon nanotubes (SWCNTs). Total of 1081 molecular descriptors that consist of 102 constitutional and physicochemical properties, 342 topological properties, and 637 three‐dimensional properties were used to characterize the chemical information of the 40 SOCs. After removing redundant variables by stepwise multiple regression (SMR), an optimal partial least squares (PLS) model was established by using only 3 decriptors, i. e., BEHv, Dm, and Mor30e. The determinant R 2 of the training samples, Leave‐one‐out cross validation R 2 ( Q 2 ), and R 2 pred of test samples were 0.775, 0.675, and 0.713, respectively. Y‐random permutation test showed that the optimal PLS model is not caused by chance. Based on the optimal PLS model, it can be inferred that topological, steric, and electronic properties are dominant factors affecting the adsorption capabilities of the SOCs by SWCNTs. Abstract : An optimal partial least squares (PLS) model with only 3 descriptors was successfully established to predict the adsorption capabilities of 40 synthetic organic contaminants (SOCs) by single‐walled carbon nanotubes. The results showed that topological, steric, and electronic properties are dominant factors affecting the adsorption capabilities of the SOCs by single‐walled carbon nanotubes.