QSPR modeling of solubility of polyaromatic hydrocarbons and fullerene in 1-octanol and n-heptane

J Phys Chem B. 2007 Aug 23;111(33):9853-7. doi: 10.1021/jp071679x. Epub 2007 Jul 28.

Abstract

Solubility of polyaromatic hydrocarbons (PAH) and carbon nanostructures is important both from the technical and environmental points of view. In the present work, two general quantitative structure-property relationship (QSPR) models were developed, describing the solubility of PAH-s and fullerene (C60) in two different condensed media (1-octanol and n-heptane). Statistically good QSPR models were obtained by using forward selection techniques from large space of theoretical molecular descriptors. The physical meaning of the models is discussed and analyzed.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • 1-Octanol / chemistry*
  • Algorithms
  • Chemical Phenomena
  • Chemistry, Physical
  • Fullerenes / chemistry*
  • Heptanes / chemistry*
  • Models, Chemical
  • Polycyclic Aromatic Hydrocarbons / chemistry*
  • Quantitative Structure-Activity Relationship*
  • Solubility
  • Solvents

Substances

  • Fullerenes
  • Heptanes
  • Polycyclic Aromatic Hydrocarbons
  • Solvents
  • n-heptane
  • 1-Octanol