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Introduction of simplex-informational descriptors for QSPR analysis of fullerene derivatives

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Abstract

Rational approach towards the QSAR/QSPR modeling requires the selection of descriptors to be computationally efficient and physically and chemically meaningful. However, fullerenes and their derivatives represent challenging compounds in terms of QSPR modeling and there is a lack of efficient and comprehensible descriptors for them. Based on existing informational field model and simplex representation of molecular structure approach, an outline of descriptoral representation for fullerenes was developed. Solubility of fullerene derivatives was chosen as target property for the estimation of descriptors’ efficacy. Developed model provides well-defined physical meanings and obtained results are interpreted in terms of basic molecular properties.

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Acknowledgments

This work was financially supported by National Science Foundation: NSF-CREST Grant #HRD-0833178 and EPSCoR Grant #362492-190200-01\(\backslash \)NSFEPS-0903787. Authors also thank Office of Naval Research: Grant # N00014-13-1-0501.

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Authors and Affiliations

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

    Natalia Sizochenko & Jerzy Leszczynski

  2. Department of Chemistry, Odessa I. I. Mechnikov National University, Dvoryanskaya Str., 2, 65082, Odessa, Ukraine

    Natalia Sizochenko & Victor Kuz’min

  3. A.V. Bogatsky Phys.-Chem. Institute NAS of Ukraine, Lustdorfskaja doroga 86, 65080, Odessa, Ukraine

    Victor Kuz’min & Liudmila Ognichenko

Authors
  1. Natalia Sizochenko
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  2. Victor Kuz’min
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  3. Liudmila Ognichenko
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  4. Jerzy Leszczynski
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Correspondence to Natalia Sizochenko.

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Sizochenko, N., Kuz’min, V., Ognichenko, L. et al. Introduction of simplex-informational descriptors for QSPR analysis of fullerene derivatives. J Math Chem 54, 698–706 (2016). https://doi.org/10.1007/s10910-015-0581-8

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  • DOI: https://doi.org/10.1007/s10910-015-0581-8

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