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Ortiz, E.V.; Bennardi, D.O.; Bacelo, D.E.; Fioressi, S.E.; Duchowicz, P.R. "The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants" (2017) Environmental Science and Pollution Research. 24(35):27366-27375
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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: Rtrain2=0.88, RMS train = 0.21, while for the test set is Rtest2=0.87, RMS test = 0.11. This QSPR serves as a rational guide for predicting oxidation processes of micropollutants. © 2017, Springer-Verlag GmbH Germany.

Registro:

Documento: Artículo
Título:The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants
Autor:Ortiz, E.V.; Bennardi, D.O.; Bacelo, D.E.; Fioressi, S.E.; Duchowicz, P.R.
Filiación:IMCoDeG (CONICET), Facultad de Tecnología y Ciencias Aplicadas, Universidad Nacional de Catamarca, Maximio Victoria 55, Catamarca, Argentina
Cátedra de Química Orgánica, Facultad de Ciencias Agrarias y Forestales, Universidad Nacional de La Plata (UNLP), 60 y 119, La Plata, B1904AAN, Argentina
Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Buenos Aires, CP 1426, Argentina
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, UNLP, Diag. 113 y 64, C.C. 16, Sucursal 4, La Plata, 1900, Argentina
Palabras clave:Molecular descriptors; Quantitative structure-property relationships; Reaction rate constant; Replacement method; Water micropollutant; degradation; hydroxyl radical; molecular analysis; oxidation; pollutant; quantitative analysis; reaction rate; regression analysis; replacement; water pollution; water treatment; hydroxyl radical; chemistry; conformation; oxidation reduction reaction; procedures; quantitative structure activity relation; statistical model; theoretical model; water management; water pollutant; Hydroxyl Radical; Linear Models; Models, Theoretical; Molecular Conformation; Oxidation-Reduction; Quantitative Structure-Activity Relationship; Water Pollutants, Chemical; Water Purification
Año:2017
Volumen:24
Número:35
Página de inicio:27366
Página de fin:27375
DOI: http://dx.doi.org/10.1007/s11356-017-0315-5
Título revista:Environmental Science and Pollution Research
Título revista abreviado:Environ. Sci. Pollut. Res.
ISSN:09441344
CODEN:ESPLE
CAS:hydroxyl radical, 3352-57-6; Hydroxyl Radical; Water Pollutants, Chemical
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09441344_v24_n35_p27366_Ortiz

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Citas:

---------- APA ----------
Ortiz, E.V., Bennardi, D.O., Bacelo, D.E., Fioressi, S.E. & Duchowicz, P.R. (2017) . The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants. Environmental Science and Pollution Research, 24(35), 27366-27375.
http://dx.doi.org/10.1007/s11356-017-0315-5
---------- CHICAGO ----------
Ortiz, E.V., Bennardi, D.O., Bacelo, D.E., Fioressi, S.E., Duchowicz, P.R. "The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants" . Environmental Science and Pollution Research 24, no. 35 (2017) : 27366-27375.
http://dx.doi.org/10.1007/s11356-017-0315-5
---------- MLA ----------
Ortiz, E.V., Bennardi, D.O., Bacelo, D.E., Fioressi, S.E., Duchowicz, P.R. "The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants" . Environmental Science and Pollution Research, vol. 24, no. 35, 2017, pp. 27366-27375.
http://dx.doi.org/10.1007/s11356-017-0315-5
---------- VANCOUVER ----------
Ortiz, E.V., Bennardi, D.O., Bacelo, D.E., Fioressi, S.E., Duchowicz, P.R. The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants. Environ. Sci. Pollut. Res. 2017;24(35):27366-27375.
http://dx.doi.org/10.1007/s11356-017-0315-5