Additive SMILES based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents

Optimal descriptors, calculated with simplified molecular input line entry system have been used for modeling solubility of fullerene C60 in organic solvents. Statistical characteristics of the model are n = 92, R2 = 0.8612, Q2 = 0.8537, s = 0.401, F = 558 (training set) n = 30, R2 = 0.8908, R pred 2 = 0.8748 , s = 0.435, F = 228 (test set). The applied approach entirely based on topological data provides a reliable model for solubility of C60.