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Prediction of the Q-e parameters from structures of transfer chain agents

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Abstract

The empirical parameters of copolymerization Q-e have been examined as an endpoint for establishing the quantitative structure – property relationships (QSPRs). The possibility to build up QSPR for these parameters is demonstrated for 22 transfer chain agents. Data for 20 taken in the literature and two were investigated in direct experiment. The statistical qualities of the models for parameter e together with the negative decimal logarithm of Q × 10−4 (pQ) are quite good. The mechanistic interpretation for these models are suggested and discussed.

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Acknowledgments

We thank EC project PreNanoTox (Contract309666), the EC project NanoPUZZLES (ProjectReference:309837), the EU project PROSIL funded under the LIFE program (project LIFE 12 ENV/IT/000154), and the EC Project MODERN (Contract 309314) for financial support.

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Authors and Affiliations

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

    Alla P. Toropova & Andrey A. Toropov

  2. Institute of Chemistry and Physics of Polymers, Uzbek Academy of Sciences, ul. Abdully Kadyri 7b, 100128, Tashkent, Uzbekistan

    Valentin O. Kudyshkin

  3. Departament d’Enginyeria Informatica i Matematiques, Universitat Rovira i Virgili, Av. Països Catalans, 26, 43007, Tarragona, Catalunya, Spain

    Robert Rallo

Authors
  1. Alla P. Toropova
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  2. Andrey A. Toropov
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  3. Valentin O. Kudyshkin
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  4. Robert Rallo
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Correspondence to Andrey A. Toropov.

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Toropova, A.P., Toropov, A.A., Kudyshkin, V.O. et al. Prediction of the Q-e parameters from structures of transfer chain agents. J Polym Res 22, 128 (2015). https://doi.org/10.1007/s10965-015-0778-3

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  • DOI: https://doi.org/10.1007/s10965-015-0778-3

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