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<sub>OH</sub>) for 118 emerging micropollutants, by...
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| Autores principales: | , , , , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2017
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| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/103999 |
| Aporte de: |
| id |
I19-R120-10915-103999 |
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| record_format |
dspace |
| institution |
Universidad Nacional de La Plata |
| institution_str |
I-19 |
| repository_str |
R-120 |
| collection |
SEDICI (UNLP) |
| language |
Inglés |
| topic |
Química Reaction rate constant Water micropollutant Quantitative structure-property relationships Replacement method Molecular descriptors |
| spellingShingle |
Química Reaction rate constant Water micropollutant Quantitative structure-property relationships Replacement method Molecular descriptors Ortiz, Erlinda V. Bennardi, Daniel Oscar Bacelo, Daniel E. Fioressi, Silvina E. Duchowiczblo The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants |
| topic_facet |
Química Reaction rate constant Water micropollutant Quantitative structure-property relationships Replacement method Molecular descriptors |
| description |
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<sub>OH</sub>) 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<sup>2</sup> <sub>train</sub> = 0:88, RMS<sub>train</sub> = 0.21, while for the test set is R<sup>2</sup> <sub>test</sub> = 0:87, RMS<sub>test</sub> = 0.11. This QSPR serves as a rational guide for predicting oxidation processes of micropollutants. |
| format |
Articulo Articulo |
| author |
Ortiz, Erlinda V. Bennardi, Daniel Oscar Bacelo, Daniel E. Fioressi, Silvina E. Duchowiczblo |
| author_facet |
Ortiz, Erlinda V. Bennardi, Daniel Oscar Bacelo, Daniel E. Fioressi, Silvina E. Duchowiczblo |
| author_sort |
Ortiz, Erlinda V. |
| title |
The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants |
| title_short |
The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants |
| title_full |
The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants |
| title_fullStr |
The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants |
| title_full_unstemmed |
The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants |
| title_sort |
conformation-independent qspr approach for predicting the oxidation rate constant of water micropollutants |
| publishDate |
2017 |
| url |
http://sedici.unlp.edu.ar/handle/10915/103999 |
| work_keys_str_mv |
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| bdutipo_str |
Repositorios |
| _version_ |
1764820441625526272 |