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The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants

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Abstract

In advanced water treatment processes, the degradation efficiency of contaminants depends on the reactivity of the hydroxyl radical toward a target micropollutant. The present study predicts the hydroxyl radical rate constant in water (k OH) for 118 emerging micropollutants, by means of quantitative structure-property relationships (QSPR). The conformation-independent QSPR approach is employed, together with a large number of 15,251 molecular descriptors derived with the PaDEL, Epi Suite, and Mold2 freewares. The best multivariable linear regression (MLR) models are found with the replacement method variable subset selection technique. The proposed five-descriptor model has the following statistics for the training set: \( {R}_{\mathrm{train}}^2=0.88 \), RMS train = 0.21, while for the test set is \( {R}_{\mathrm{test}}^2=0.87 \), RMS test = 0.11. This QSPR serves as a rational guide for predicting oxidation processes of micropollutants.

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Acknowledgements

We acknowledge the reviewers’ comments, which have helped to improve this work. EVO, DEB, SEF, and PRD are members of the scientific researcher career of CONICET.

Funding

We thank the financial support provided by the National Research Council of Argentina (CONICET) PIP11220130100311 project and to Ministerio de Ciencia, Tecnología e Innovación Productiva for the electronic library facilities.

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Authors and Affiliations

  1. IMCoDeG (CONICET), Facultad de Tecnología y Ciencias Aplicadas, Universidad Nacional de Catamarca, Maximio Victoria 55, Catamarca, Argentina

    Erlinda V. Ortiz

  2. Cátedra de Química Orgánica, Facultad de Ciencias Agrarias y Forestales, Universidad Nacional de La Plata (UNLP), 60 y 119, B1904AAN, La Plata, Argentina

    Daniel O. Bennardi

  3. Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, CP 1426, Buenos Aires, Argentina

    Daniel E. Bacelo & Silvina E. Fioressi

  4. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, UNLP, Diag. 113 y 64, C.C. 16, Sucursal 4, 1900, La Plata, Argentina

    Pablo R. Duchowicz

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  1. Erlinda V. Ortiz
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  2. Daniel O. Bennardi
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  3. Daniel E. Bacelo
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  4. Silvina E. Fioressi
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  5. Pablo R. Duchowicz
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Correspondence to Pablo R. Duchowicz.

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Ortiz, E.V., Bennardi, D.O., Bacelo, D.E. et al. The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants. Environ Sci Pollut Res 24, 27366–27375 (2017). https://doi.org/10.1007/s11356-017-0315-5

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