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 C-60 in organic solvents. Statistical characteristics of the model are n = 92, R-2 = 0.8612, Q(2) = 0.8537, s = 0.401, F= 558 (training set) n = 30, R-2 = 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 C-60. (C) 2007 Elsevier B.V. All rights reserved.