Optimal descriptors calculated with simplified molecular input line entry system have been used for modeling solubility of fullerene C
60 in organic solvents. This approach provides improvement over the previous models. Statistical characteristics of the developed model are:
n = 92,
R2 = 0.9372,
Q2 = 0.9339,
s = 0.270,
F = 1342 (training set);
n = 28,
R2 = 0.9151,
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,
s = 0.334,
F = 280 (test set).