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Maximum topological distance-based indices as molecular descriptors for QSPR. 3 – Calculation of the hydrophobicity of polyaromatic hydrocarbons

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Abstract.

Maximum topological distance-based indices are used together with standard ones to compute the hydrophobicity of polyaromatic hydrocarbons. Several variables and higher-order regression equations are computed and shown to be excellent predictors for the chosen physical-chemistry property. This new alternative offers advantages the usual manner of deriving global topological indices for QSPR. Some possible future extensions are pointed out.

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Authors and Affiliations

  1. CEQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 962, La Plata 1900, Argentina E-mail: castro@dalton.quimica.unlp.edu.ar, AR

    Matías Tueros & Eduardo A. Castro

  2. Vostok Innovation Company, S. Azim street 4, Tashkent 700047, Uzbekistan, UZ

    Andrey A. Toropov

Authors
  1. Matías Tueros
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  2. Eduardo A. Castro
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  3. Andrey A. Toropov
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Tueros, M., Castro, E. & Toropov, A. Maximum topological distance-based indices as molecular descriptors for QSPR. 3 – Calculation of the hydrophobicity of polyaromatic hydrocarbons. J Mol Model 7, 178–183 (2001). https://doi.org/10.1007/s008940100029

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  • DOI: https://doi.org/10.1007/s008940100029

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