Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents
Journal of Mathematical Chemistry volume 46, pages1232–1251 (2009)
Abstract: Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C 60 in organic solvents . Attempts to calculate the model for three splits into training and test sets gave stable results. Statistical quality of the model is n = 92, r 2 = 0.9447, Q 2 = 0.9418, s = 0.253, standard deviation of error of prediction (SDEP) = 0.258, F = 1, 538 (training set) and n = 30, r 2 = 0.9398, R2pred=0.9315?pred2=0.9315 , s = 0.348, F = 437 (test set).
| Information | |
|---|---|
| Content Type | OER |
| Author | Andrew A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski |
| DOI | https://doi.org/10.1007/s10910-008-9514-0 |
| Content Link | https://link.springer.com/article/10.1007/s10910-008-9514-0 |
| License | Copyright © 2008, Springer Science Business Media, LLC |
| Content Status | publish |
| Number of Comments | No Comments |
| Date Published | January 6, 2009 |
| Content Tags | Cheminformatics, Publication, organic application |
