Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents

Andrey A. Toropov; Alla P. Toropova; Emilio Benfenati; Danuta Leszczynska; Jerzy Leszczynski

doi:10.1007/s10910-008-9514-0

Additive InChI-based optimal descriptors: QSPR modeling of fullerene C ₆₀ solubility in organic solvents

Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article

Abstract

Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C₆₀ 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, r² = 0.9447, Q² = 0.9418, s = 0.253, standard deviation of error of prediction (SDEP) = 0.258, F = 1, 538 (training set) and n = 30, r² = 0.9398, R_pred ² = 0.9315, s = 0.348, F = 437 (test set).

Original language	English
Pages (from-to)	1232-1251
Number of pages	20
Journal	Journal of Mathematical Chemistry
Volume	46
Issue number	4
DOIs	https://doi.org/10.1007/s10910-008-9514-0
Publication status	Published - Oct 2009

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Keywords

Fullerene C solubility
InChI
QSPR

ASJC Scopus subject areas

Chemistry(all)
Applied Mathematics

Cite this

Toropov, A. A., Toropova, A. P., Benfenati, E., Leszczynska, D., & Leszczynski, J. (2009). Additive InChI-based optimal descriptors: QSPR modeling of fullerene C ₆₀ solubility in organic solvents. Journal of Mathematical Chemistry, 46(4), 1232-1251. https://doi.org/10.1007/s10910-008-9514-0

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abstract = "Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C60 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, r2 = 0.9447, Q2 = 0.9418, s = 0.253, standard deviation of error of prediction (SDEP) = 0.258, F = 1, 538 (training set) and n = 30, r2 = 0.9398, Rpred 2 = 0.9315, s = 0.348, F = 437 (test set).",

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10.1007/s10910-008-9514-0