Exploring QSPR modeling for adsorption of hazardous synthetic organic chemicals (SOCs) by SWCNTs.


Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700 032, India. Electronic address: [Email]


In order to understand the physicochemical properties as well as the mechanisms behind adsorption of hazardous synthetic organic chemicals (SOCs) onto single walled carbon nanotubes (SWCNTs), we have developed partial least squares (PLS)-regression based QSPR models using a diverse set of 40 hazardous SOCs having defined adsorption coefficient (logK). The models were extensively validated using different validation parameters in order to assure the robustness and predictivity of the models. We have also checked the consensus predictivity of all the individual models using "Intelligent consensus predictor" tool for possible enhancement of the quality of predictions for test set compounds. The consensus predictivity of the test set compounds were found to be better than the individual models based on not only the MAE based criteria (MAE(95%) = Good) but also some other validation parameters (Q2F1 = 0.938, Q2F2 = 0.937). The contributing descriptors obtained from the QSPR models suggested that the hazardous SOCs may get adsorbed onto the SWCNTs through hydrophobic interaction as well as hydrogen bonding interactions and electrostatic interaction to the functionally modified SWCNTs. Thus, the developed models may provide knowledge to scientists to increase the efficient application of SWCNTs as a special adsorbent, which may be useful for the management of environmental pollution.


Adsorption coefficient,Hazardous,QSPR,SWCNTs,Synthetic organic chemicals,