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QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors

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Central European Journal of Chemistry

Abstract

Predictive quantitative structure - property relationships (QSPR) have been established for normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using optimal descriptors calculated with simplified molecular input line entry system (SMILES). The probabilistic criteria for a rational definition of the domain of applicability of these models are discussed.

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Authors and Affiliations

  1. Institute of Geology and Geophysics, 100041, Tashkent, Uzbekistan

    A.A. Toropov & A.P. Toropova

  2. Istituto di Ricerche Farmacologiche Mario Negri, 20156, Milano, Italy

    A.A. Toropov, A.P. Toropova & E. Benfenati

Authors
  1. A.A. Toropov
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  2. A.P. Toropova
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  3. E. Benfenati
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Corresponding author

Correspondence to A.A. Toropov.

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Toropov, A., Toropova, A. & Benfenati, E. QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors. cent.eur.j.chem. 8, 1047–1052 (2010). https://doi.org/10.2478/s11532-010-0072-5

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  • DOI: https://doi.org/10.2478/s11532-010-0072-5

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