Title of article
Additive SMILES based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents
Author/Authors
Toropov، نويسنده , , Andrey A. and Rasulev، نويسنده , , Bakhtiyor F. and Leszczynska، نويسنده , , Danuta and Leszczynski، نويسنده , , Jerzy، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2007
Pages
6
From page
209
To page
214
Abstract
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, R pred 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.
Journal title
Chemical Physics Letters
Serial Year
2007
Journal title
Chemical Physics Letters
Record number
1922480
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