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The index of ideality of correlation: hierarchy of Monte Carlo models for glass transition temperatures of polymers

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Abstract

Glass transition temperatures of polymers were modelled by means of the CORAL software available on the Internet (http://www.insilico.eu/coral). The architecture of monomers was represented via simplified molecular input line entry systems (SMILES). Three random splits into the training and validation sets were tested to build up quantitative structure - property relationships (QSPRs). The index of Ideality of Correlation (IIC) represents a new measure of predictive potential. Application of the IIC as the criterion of predictive potential for the calibration set was tested in this work and resulted in correct recommendations for selection of the best model from three different models considered here.

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Acknowledgements

APT, AAT are grateful for the contribution of the EU project LIFE-COMBASE (LIFE15 ENV/ES/000416). D.L. and J.L were supported by the NSF CREST Interdisciplinary Nanotoxicity Center Grant # HRD- 1547754.

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Authors and Affiliations

  1. Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via La Masa 19, 20156, Milan, Italy

    Alla P. Toropova & Andrey A. Toropov

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

    Danuta Leszczynska

  3. Interdisciplinary Nanotoxicity Center, Department of Chemistry Physics and Atmospheric Sciences, 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. Danuta Leszczynska
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  4. Jerzy Leszczynski
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Correspondence to Alla P. Toropova.

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Toropova, A.P., Toropov, A.A., Leszczynska, D. et al. The index of ideality of correlation: hierarchy of Monte Carlo models for glass transition temperatures of polymers. J Polym Res 25, 221 (2018). https://doi.org/10.1007/s10965-018-1618-z

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