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A QSAR Study towards Predicting the Adsorption of Environmental Pollutants by Multi-Walled Carbon Nanotubes
* 1 , 1 , 1 , 1 , * 2
1  Department of Applied Chemistry, Yantai University, Yantai 264005, P. R. China.
2  LAQV/REQUIMTE, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal


    Nanotechnology has led to the development of new materials with unique properties and a wide variety of applications. Meanwhile, it has raised great concerns regarding their properties and potential adverse effects to humans and the environment. In this work, a Quantitative Structure-Activity Relationship (QSAR) modeling study was carried out for predicting the adsorption property of a set of 59 environmental pollutant aromatic compounds into multi-walled carbon nanotubes. We report a systematic evaluation of multiple linear regression (MLR) and artificial neural network (ANN) methods along with a variety of structure representations and feature selection algorithms. Judging from the attained statistical results, our derived QSAR models have an acceptable overall accuracy and robustness, as well as good predictivity on external data. This QSAR study suggested also that the adsorption ability of these compounds is mainly explained by size, charge and hydrophobicity factors. Moreover, it showed to be a simple, precise and credible tool forward-predicting the adsorption of aromatic compounds by multi-walled carbon nanotubes.

Comments on this paper
Humbert G. Díaz
CNT properties
Dear authors

Thank you for your kind support to MOL2NET conference.

I have a doubt about the original data. What are the properties (Dispersion, Mw, Mn, average length, functionality if any (OH, COOH), etc.) of the nano-tubes used to measure the experimental values of logKα. May I suppose that these details appear on the original references?

Thank you in advance