title: Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector.
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).
authors.affiliation: Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, MS, USA. aatoropov@yahoo.com
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.forename: Danuta
authors.initials: D
authors.lastname: Leszczynska
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski