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The system of self-consistent QSPR-models for refractive index of polymers

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Abstract

Quantitative structure–property/activity relationships (QSPRs/QSARs) are a component of modern natural science. The system of self-consistent models is a specific approach to build up QSPR/QSAR. A group of models of refractive index for different distributions in training and test sets is compared. This comparison is a basis to formulate the system of self-consistent models. The so-called index of ideality of correlation (IIC) has been used to improve the predictive potential of models of the refractive index of different polymers (n = 255). The predictive potential of the suggested models is high since the average value of the determination coefficient for the validation set is 0.885. In addition, the system of self-consistent models may be applied as a tool to assess the predictive potential of an arbitrary QSPR-approach. The statistical characteristics of the best model are the following: n = 57, R2 = 0.7764, RMSE = 0.039 (active training set) and n = 57, R2 = 0.9028, RMSE = 0.019 (validation set).

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Data is available within the article or its supplementary materials.

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CORAL software (http://www.insilico.eu/coral).

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Funding

This study was financially supported by the contribution of the project LIFE-VERMEER (LIFE16 ENV/IT/000167).

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Authors and Affiliations

  1. Istituto Di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156, Milan, Italy

    Andrey A. Toropov & Alla P. Toropova

  2. Institute of Polymer Chemistry and Physics, Academy of Sciences of the Republic of Uzbekistan, Kodyri Street 7b, Tashkent, 100128, Uzbekistan

    Valentin O. Kudyshkin

Authors
  1. Andrey A. Toropov
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  2. Alla P. Toropova
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  3. Valentin O. Kudyshkin
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Contributions

Conceptualization, A.P.T., A.A.T., and V.O.K.; methodology, A.P.T., A.A.T., and V.O.K.; software, A.A.T.; validation, A.P.T., A.A.T., and V.O.K.; data curation, A.P.T., A.A.T., V.O.K.; writing—original draft preparation, A.P.T., A.A.T., and V.O.K.; writing—review and editing, A.P.T., A.A.T., and V.O.K. All authors have read and agreed to the published version of the manuscript.

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Correspondence to Andrey A. Toropov.

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Supplementary Information

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11224_2021_1875_MOESM1_ESM.xlsx

Supplementary file1 section contains details on the model calculated with Eq. 17 i.e. Table S1 contains experimental and calculated values of RI; Table S2 contains the numerical data on the SMILES attributes and corresponding correlation weights. The similar data on split #2 - #5 is available on request. (XLSX 44 KB)

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Toropov, A.A., Toropova, A.P. & Kudyshkin, V.O. The system of self-consistent QSPR-models for refractive index of polymers. Struct Chem 33, 617–624 (2022). https://doi.org/10.1007/s11224-021-01875-y

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