QSPR study on solubility of fullerene C60 in organic solvents using optimal descriptors calculated with SMILES

Theoretical modeling of solubility of C60 in various organic solvents (benzene derivatives) has been carried out. The optimal descriptors calculated with simplified molecular input line entry system notation have been applied in this study. The obtained model of fullerene C60 solubility (104 molar fraction of C60 at T = 298 K) in organic solvents statistically characterized by: n = 25, r2 = 0.81, s = 3.60, F = 101 (training set) and n = 11, r2 = 0.79, s = 4.67, F = 34 (test set).