QSPR modeling for solubility of fullerene (C-60) in organic solvents

Solubility of fullerene C-60 in 75 organic solvents was examined to develop quantitative structure-solubility relationships. Topological indices and p olarizability parameter computed from refractive index were used to form th e regression models. The models suggested for individual data sets such as alkanes, aklyl halides, alcohols, cycloalkanes, alkylbenzenes, and aryl hal ides have good predictive ability and are better than the models for the co mbined groups. Inclusion of an indicator parameter which is a combination o f atom contributions and contributions of substituents' position in benzene s improved the predictive ability significantly.