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

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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 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, \({R^{2}_{\rm pred}=0.9315}\) , s = 0.348, F = 437 (test set).

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Authors and Affiliations

  1. Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, Milan, 20156, Italy

    Andrey A. Toropov, Alla P. Toropova & Emilio Benfenati

  2. Interdisciplinary Nanotoxicity Center, Department of Chemistry, Jackson State University, 1400 J.R. Lynch Street, P.O. Box 17910, Jackson, MS, 39217, USA

    Danuta Leszczynska & Jerzy Leszczynski

Authors
  1. Andrey A. Toropov
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  2. Alla P. Toropova
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  3. Emilio Benfenati
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  4. Danuta Leszczynska
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  5. Jerzy Leszczynski
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Correspondence to Andrey A. Toropov.

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Toropov, A.A., Toropova, A.P., Benfenati, E. et al. Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents. J Math Chem 46, 1232–1251 (2009). https://doi.org/10.1007/s10910-008-9514-0

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  • DOI: https://doi.org/10.1007/s10910-008-9514-0

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