The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants
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 quantitativ...
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Springer Verlag
2017
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| LEADER | 16498caa a22014417a 4500 | ||
|---|---|---|---|
| 001 | PAPER-17430 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518204839.0 | ||
| 008 | 190410s2017 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-85030317510 | |
| 024 | 7 | |2 cas |a hydroxyl radical, 3352-57-6; Hydroxyl Radical; Water Pollutants, Chemical | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a ESPLE | ||
| 100 | 1 | |a Ortiz, E.V. | |
| 245 | 1 | 4 | |a The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants |
| 260 | |b Springer Verlag |c 2017 | ||
| 270 | 1 | 0 | |m Duchowicz, P.R.; Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, UNLP, Diag. 113 y 64, C.C. 16, Sucursal 4, Argentina; email: pabloducho@gmail.com |
| 506 | |2 openaire |e Política editorial | ||
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| 520 | 3 | |a 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. |l eng | |
| 536 | |a Detalles de la financiación: Ministerio de Ciencia, Tecnología e Innovación Productiva, MINCyT | ||
| 536 | |a Detalles de la financiación: National Council for Scientific Research, NCSR | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, CONICET, PIP11220130100311 | ||
| 536 | |a Detalles de la financiación: Funding information 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. | ||
| 593 | |a IMCoDeG (CONICET), Facultad de Tecnología y Ciencias Aplicadas, Universidad Nacional de Catamarca, Maximio Victoria 55, Catamarca, Argentina | ||
| 593 | |a Cátedra de Química Orgánica, Facultad de Ciencias Agrarias y Forestales, Universidad Nacional de La Plata (UNLP), 60 y 119, La Plata, B1904AAN, Argentina | ||
| 593 | |a Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Buenos Aires, CP 1426, Argentina | ||
| 593 | |a Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, UNLP, Diag. 113 y 64, C.C. 16, Sucursal 4, La Plata, 1900, Argentina | ||
| 690 | 1 | 0 | |a MOLECULAR DESCRIPTORS |
| 690 | 1 | 0 | |a QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS |
| 690 | 1 | 0 | |a REACTION RATE CONSTANT |
| 690 | 1 | 0 | |a REPLACEMENT METHOD |
| 690 | 1 | 0 | |a WATER MICROPOLLUTANT |
| 690 | 1 | 0 | |a DEGRADATION |
| 690 | 1 | 0 | |a HYDROXYL RADICAL |
| 690 | 1 | 0 | |a MOLECULAR ANALYSIS |
| 690 | 1 | 0 | |a OXIDATION |
| 690 | 1 | 0 | |a POLLUTANT |
| 690 | 1 | 0 | |a QUANTITATIVE ANALYSIS |
| 690 | 1 | 0 | |a REACTION RATE |
| 690 | 1 | 0 | |a REGRESSION ANALYSIS |
| 690 | 1 | 0 | |a REPLACEMENT |
| 690 | 1 | 0 | |a WATER POLLUTION |
| 690 | 1 | 0 | |a WATER TREATMENT |
| 690 | 1 | 0 | |a HYDROXYL RADICAL |
| 690 | 1 | 0 | |a CHEMISTRY |
| 690 | 1 | 0 | |a CONFORMATION |
| 690 | 1 | 0 | |a OXIDATION REDUCTION REACTION |
| 690 | 1 | 0 | |a PROCEDURES |
| 690 | 1 | 0 | |a QUANTITATIVE STRUCTURE ACTIVITY RELATION |
| 690 | 1 | 0 | |a STATISTICAL MODEL |
| 690 | 1 | 0 | |a THEORETICAL MODEL |
| 690 | 1 | 0 | |a WATER MANAGEMENT |
| 690 | 1 | 0 | |a WATER POLLUTANT |
| 690 | 1 | 0 | |a HYDROXYL RADICAL |
| 690 | 1 | 0 | |a LINEAR MODELS |
| 690 | 1 | 0 | |a MODELS, THEORETICAL |
| 690 | 1 | 0 | |a MOLECULAR CONFORMATION |
| 690 | 1 | 0 | |a OXIDATION-REDUCTION |
| 690 | 1 | 0 | |a QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP |
| 690 | 1 | 0 | |a WATER POLLUTANTS, CHEMICAL |
| 690 | 1 | 0 | |a WATER PURIFICATION |
| 700 | 1 | |a Bennardi, D.O. | |
| 700 | 1 | |a Bacelo, D.E. | |
| 700 | 1 | |a Fioressi, S.E. | |
| 700 | 1 | |a Duchowicz, P.R. | |
| 773 | 0 | |d Springer Verlag, 2017 |g v. 24 |h pp. 27366-27375 |k n. 35 |p Environ. Sci. Pollut. Res. |x 09441344 |t Environmental Science and Pollution Research | |
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| 856 | 4 | 0 | |u https://doi.org/10.1007/s11356-017-0315-5 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_09441344_v24_n35_p27366_Ortiz |y Handle |
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