Optimal descriptors calculated with simplified molecular input line entry system have been used for modeling solubility of fullerene C60 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, Rpred 2 = 0.9032, s = 0.334, F = 280 (test set).
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
- Condensed Matter Physics