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