Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector

Andrey A Toropov; Danuta Leszczynska; Jerzy Leszczynski

doi:10.1016/j.compbiolchem.2007.02.002

Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector

Comput Biol Chem. 2007 Apr;31(2):127-8. doi: 10.1016/j.compbiolchem.2007.02.002. Epub 2007 Feb 12.

Authors

Andrey A Toropov¹, Danuta Leszczynska, Jerzy Leszczynski

Affiliation

¹ Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, MS, USA. aatoropov@yahoo.com

PMID: 17363328
DOI: 10.1016/j.compbiolchem.2007.02.002

Abstract

Components of the chiral vector of carbon nanotubes have been examined in role of structural descriptors. Two-variable models of water solubility and octanol water partition coefficient calculated with components of the chiral vectors have quite good statistical characteristics. These are in case of the water solubility: n=8, r(2)=0.99998, s=0.05338, F=126,611 (training set); n=8, r(2)=0.9999, s=0.09329, F=674,556 (test set) and in case of octanol water partition coefficient: n=8, r(2)=0.9991, s=0.3664, F=2927 (training set); n=8, r(2)=0.9996, s=0.2870, F=5928 (test set).