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, Rpred 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.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
- Condensed Matter Physics