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

Andrey A. Toropov, Danuta Leszczynska, Jerzy Leszczynski

Research output: Contribution to journalArticlepeer-review

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, r2 = 0.99998, s = 0.05338, F = 126,611 (training set); n = 8, r2 = 0.9999, s = 0.09329, F = 674,556 (test set) and in case of octanol water partition coefficient: n = 8, r2 = 0.9991, s = 0.3664, F = 2927 (training set); n = 8, r2 = 0.9996, s = 0.2870, F = 5928 (test set).

Original languageEnglish
Pages (from-to)127-128
Number of pages2
JournalComputational Biology and Chemistry
Volume31
Issue number2
DOIs
Publication statusPublished - Apr 2007

Keywords

  • Carbon nanotubes
  • Chiral vector
  • Predictive modeling

ASJC Scopus subject areas

  • Biochemistry
  • Structural Biology
  • Analytical Chemistry
  • Physical and Theoretical Chemistry

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