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Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances

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Abstract

Optimal descriptors calculated with international chemical identifier have been used to construct one-variable model of the normal boiling points of acyclic carbonyl substances. Attempts to calculate the model for three splits into training and test sets gave stable results. Statistical quality of the model is n = 150, r 2 = 0.9825, s = 4.96 °C, F = 8,312 (training set) and n = 50, r 2 = 0.9791, s = 4.68 °C, F = 2,249 (test set).

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Authors and Affiliations

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

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

  2. Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, 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. Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances. J Math Chem 47, 355–369 (2010). https://doi.org/10.1007/s10910-009-9574-9

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  • DOI: https://doi.org/10.1007/s10910-009-9574-9

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