Chemical Physics Letters, Vol.441, No.1-3, 119-122, 2007
QSPR study on solubility of fullerene C-60 in organic solvents using optimal descriptors calculated with SMILES
Theoretical modeling of solubility Of C-60 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 C-60 solubility (10(4) molar fraction of C-60 at T = 298 K) in organic solvents statistically characterized by: n = 25, r(2) = 0.81, s = 3.60, F = 101 (training set) and n = 11, r(2) = 0.79, s = 4.67, F = 34 (test set). (C) 2007 Elsevier B.V. All rights reserved.