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.
Department of Chemistry, University of Tartu, 2 Jakobi Street, Tartu 51014, Estonia.
Dana
D
Martin
Uko
U
Maran
Sulev
S
Sild
Mati
M
Karelson
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