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CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives

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Abstract

Quantitative structure–property relationships (QSPRs) between the molecular structure of [C60] and [C70] fullerene derivatives and their solubility in chlorobenzene (mg/mL) have been established by means of CORAL (CORrelations And Logic) freeware. The CORAL models are based on representation of the molecular structure by simplified molecular input line entry system (SMILES). Three random splits into the training and the external validation sets have been examined. The ranges of statistical characteristics of these models are as follows: n = 18, r 2 = 0.748–0.815, s = 15.1 –17.5 (mg/mL), F = 47–71 (training set); n = 9, r 2 = 0.806–0.936, s = 12.5–17.5 (mg/mL), F = 29–103 (validation set).

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Authors and Affiliations

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

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

  2. Department of Electronics and Information, Politecnico di Milano, piazza Leonardo da Vinci 32, 20133, Milano, Italy

    Giuseppina Gini

  3. Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch St., Jackson, MS, 39217-0510, USA

    Danuta Leszczynska

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

    Jerzy Leszczynski

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

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Toropova, A.P., Toropov, A.A., Benfenati, E. et al. CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives. Mol Divers 15, 249–256 (2011). https://doi.org/10.1007/s11030-010-9245-6

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  • DOI: https://doi.org/10.1007/s11030-010-9245-6

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