Journal of Physical Chemistry B, Vol.111, No.33, 9853-9857, 2007
QSPR modeling of solubility of polyaromatic hydrocarbons and fullerene in 1-octanol and n-heptane
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 (C-60) 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.