Next Article in Journal
Thermo-Optical Properties of Thin-Film TiO2–Al2O3 Bilayers Fabricated by Atomic Layer Deposition
Next Article in Special Issue
Toxicity and Biokinetics of Colloidal Gold Nanoparticles
Previous Article in Journal
Multifunctional Carbon Nanostructures for Advanced Energy Storage Applications
Previous Article in Special Issue
Gene Expression, Protein Function and Pathways of Arabidopsis thaliana Responding to Silver Nanoparticles in Comparison to Silver Ions, Cold, Salt, Drought, and Heat
Article Menu

Export Article

Open AccessArticle
Nanomaterials 2015, 5(2), 778-791;

Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach

Department of Biomedical Devices and Technology, Kayseri Vocational School, Erciyes University, Kayseri 38039, Turkey
Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA
Center for Computationally Assisted Science and Technology (CCAST), North Dakota State University, Fargo, ND 58108, USA
Author to whom correspondence should be addressed.
Academic Editor: Robert Tanguay
Received: 12 February 2015 / Revised: 29 April 2015 / Accepted: 4 May 2015 / Published: 12 May 2015
(This article belongs to the Special Issue Advancements in Nanotoxicology)
View Full-Text   |   Download PDF [374 KB, uploaded 12 May 2015]   |  


The knowledge of physico-chemical properties of carbon nanotubes, including behavior in organic solvents is very important for design, manufacturing and utilizing of their counterparts with improved properties. In the present study a quantitative structure-activity/property relationship (QSAR/QSPR) approach was applied to predict the dispersibility of single walled carbon nanotubes (SWNTs) in various organic solvents. A number of additive descriptors and quantum-chemical descriptors were calculated and utilized to build QSAR models. The best predictability is shown by a 4-variable model. The model showed statistically good results (R2training = 0.797, Q2 = 0.665, R2test = 0.807), with high internal and external correlation coefficients. Presence of the X0Av descriptor and its negative term suggest that small size solvents have better SWCNTs solubility. Mass weighted descriptor ATS6m also indicates that heavier solvents (and small in size) most probably are better solvents for SWCNTs. The presence of the Dipole Z descriptor indicates that higher polarizability of the solvent molecule increases the solubility. The developed model and contributed descriptors can help to understand the mechanism of the dispersion process and predictorganic solvents that improve the dispersibility of SWNTs. View Full-Text
Keywords: dispersibility; organic solvent; single walled carbon nanotubes (SWNTs); QSAR dispersibility; organic solvent; single walled carbon nanotubes (SWNTs); QSAR

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Share & Cite This Article

MDPI and ACS Style

Yilmaz, H.; Rasulev, B.; Leszczynski, J. Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach. Nanomaterials 2015, 5, 778-791.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Nanomaterials EISSN 2079-4991 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top