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

Research output: Contribution to journalArticle

27 Citations (Scopus)

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).

Original languageEnglish
Pages (from-to)1232-1251
Number of pages20
JournalJournal of Mathematical Chemistry
Volume46
Issue number4
DOIs
Publication statusPublished - Oct 2009

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Fullerenes
Solubility
Organic solvents
Descriptors
Test Set
Modeling
F Test
Standard deviation
Model
Calculate
Prediction
Training

Keywords

  • Fullerene C solubility
  • InChI
  • QSPR

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

Cite this

Additive InChI-based optimal descriptors : QSPR modeling of fullerene C 60 solubility in organic solvents. / Toropov, Andrey A.; Toropova, Alla P.; Benfenati, Emilio; Leszczynska, Danuta; Leszczynski, Jerzy.

In: Journal of Mathematical Chemistry, Vol. 46, No. 4, 10.2009, p. 1232-1251.

Research output: Contribution to journalArticle

Toropov, Andrey A. ; Toropova, Alla P. ; Benfenati, Emilio ; Leszczynska, Danuta ; Leszczynski, Jerzy. / Additive InChI-based optimal descriptors : QSPR modeling of fullerene C 60 solubility in organic solvents. In: Journal of Mathematical Chemistry. 2009 ; Vol. 46, No. 4. pp. 1232-1251.
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