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Wang, Y.-n.; Chen, J.; Li, X.; Zhang, S.; Qiao, X. Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols. QSAR Comb. Sci. 2009, 28, 1309–1316.

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Wang, Y.-n.; Chen, J.; Li, X.; Zhang, S.; Qiao, X. Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols. QSAR Comb. Sci. 2009, 28, 1309–1316.

QDB archive DOI: 10.15152/QDB.189   DOWNLOAD

QsarDB content

Property logkOH: aqueous-phase hydroxyl radical reaction rate constant as logkOH [L/mol.s]

Compounds: 55 | Models: 1 | Predictions: 2

Eq.6: Model for phenols, alkenes and alcohols

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 44 0.901 0.141
Validation set external validation 11 0.966 0.078

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dc.date.accessioned 2017-03-17T12:43:47Z
dc.date.available 2017-03-17T12:43:47Z
dc.date.issued 2017-03-17
dc.identifier.uri http://hdl.handle.net/10967/189
dc.identifier.uri http://dx.doi.org/10.15152/QDB.189
dc.description.abstract A quantitative structure activity relationship (QSAR) model was developed for the aqueous-phase hydroxyl radical reaction rate constants (k(OH)) employing quantum chemical descriptors and multiple linear regressions (MLR). The QSAR development followed the OECD guidelines, with special attention to validation, applicability domain (AD) and mechanistic interpretation. The established model yielded satisfactory performance: the correlation coefficient square (R2) was 0.905, the root mean squared error (RMSE) was 0.139, the leave-many-out cross-validated Q(LMO)^2 was 0.806, and the external validated Q(EXT)^2 was 0.922 log units. The AD of the model covering compounds of phenols, alkanes and alcohols, was analyzed by Williams plot. The main molecular structural factors governing k(OH) are the energy of the highest occupied molecular orbital (E-HOMO), average net atomic charges on hydrogen atoms (Q(H)), molecular surface area (MSA) and dipole moment (mu). It was concluded that k(OH) increased with increasing E-HOMO and MSA, while decreased with increasing (Q(H)) and mu.
dc.publisher Geven Piir
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title Wang, Y.-n.; Chen, J.; Li, X.; Zhang, S.; Qiao, X. Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols. QSAR Comb. Sci. 2009, 28, 1309–1316.
qdb.property.endpoint 2. Environmental fate parameters 2.1. Persistence: Abiotic degradation in water en_US
qdb.descriptor.application MOPAC 2000 en_US
qdb.prediction.application SPSS 13.0 en_US
bibtex.entry article en_US
bibtex.entry.author Wang, Y.-n.
bibtex.entry.author Chen, J.
bibtex.entry.author Li, X.
bibtex.entry.author Zhang, S.
bibtex.entry.author Qiao, X.
bibtex.entry.doi 10.1002/qsar.200910027 en_US
bibtex.entry.journal QSAR Comb. Sci. en_US
bibtex.entry.month Dec
bibtex.entry.number 11-12 en_US
bibtex.entry.pages 1309–1316 en_US
bibtex.entry.title Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols en_US
bibtex.entry.volume 28 en_US
bibtex.entry.year 2009
qdb.model.type Regression model (regression) en_US


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