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.

QsarDB Repository

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]

Eq.6: Model for phenols, alkenes and alcohols

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining440.9010.141
Validation setexternal validation110.9660.078

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Piir, G. Data for: Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols. QsarDB repository, QDB.189. 2017. http://dx.doi.org/10.15152/QDB.189

  • 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. http://dx.doi.org/10.1002/qsar.200910027

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dc.date.accessioned2017-03-17T12:43:47Z
dc.date.available2017-03-17T12:43:47Z
dc.date.issued2017-03-17
dc.identifier.urihttp://hdl.handle.net/10967/189
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.189
dc.description.abstractA 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.publisherGeven Piir
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleWang, 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.endpoint2. Environmental fate parameters 2.1. Persistence: Abiotic degradation in wateren_US
qdb.descriptor.applicationMOPAC 2000en_US
qdb.prediction.applicationSPSS 13.0en_US
bibtex.entryarticleen_US
bibtex.entry.authorWang, Y.-n.
bibtex.entry.authorChen, J.
bibtex.entry.authorLi, X.
bibtex.entry.authorZhang, S.
bibtex.entry.authorQiao, X.
bibtex.entry.doi10.1002/qsar.200910027en_US
bibtex.entry.journalQSAR Comb. Sci.en_US
bibtex.entry.monthDec
bibtex.entry.number11-12en_US
bibtex.entry.pages1309–1316en_US
bibtex.entry.titleEstimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcoholsen_US
bibtex.entry.volume28en_US
bibtex.entry.year2009
qdb.model.typeRegression model (regression)en_US


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