Abstract：
:Prediction of adsorption equilibrium coefficients (K) of organic compounds onto single walled carbon nanotubes (SWNTs) from in silico molecular descriptors is of importance for probing potential applications of SWNTs as well as for evaluating environmental behavior and ecological risks of organic pollutants and SWNTs. In this study, two models for predicting logK were developed with multiple linear regression (MLR) and support vector machine (SVM) algorithms. The two models have satisfactory goodness-of-fit, robustness and predictive ability, and the SVM model performs slightly better than the MLR model. The two models are based on the up-to-date experimental dataset consisting of 61 logK values, and the applicability domains cover diverse organic compounds with functional groups > CC<, CC, C6H5, >CO, COOH, C(O)O, OH, O, F, Cl, Br, NH2, NH, >N, >NN<, NO2, >NC(O)NH2, >NC(O)NH, S and S(O)(O). The adsorption of organic compounds toward SWNTs is mainly determined by van der Waals forces and hydrophobic interactions. Since only in silico molecular descriptors were employed for the modeling, the developed models are beneficial for prediction purposes.
journal_name
Chemospherejournal_title
Chemosphereauthors
Wang Y,Chen J,Tang W,Xia D,Liang Y,Li Xdoi
10.1016/j.chemosphere.2018.09.074subject
Has Abstractpub_date
2019-01-01 00:00:00pages
79-84eissn
0045-6535issn
1879-1298pii
S0045-6535(18)31729-6journal_volume
214pub_type
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