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 (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.
Martin
Dana
D
Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia.
Maran
Uko
U
Sild
Sulev
S
Karelson
Mati
M
D020003:1-Octanol / Q000737:chemistry*; D000465:Algorithms; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D037741:Fullerenes / Q000737:chemistry*; D006536:Heptanes / Q000737:chemistry*; D008956:Models, Chemical; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D012997:Solvents
D037741:Fullerenes; D006536:Heptanes; D011084:Polycyclic Aromatic Hydrocarbons; D012997:Solvents; C028618:n-heptane; D020003:1-Octanol