QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n -Heptane
Dana Martin, Uko Maran, Sulev Sild, Mati M. Karelson · The Journal of Physical Chemistry B · 2007
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.