Zhang, C.; Feng, L.; Wei, J. Predicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptors. Chin. Sci. Bull. 2002, 47, 1270.

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Zhang, C.; Feng, L.; Wei, J. Predicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptors. Chin. Sci. Bull. 2002, 47, 1270.

QDB archive DOI: 10.15152/QDB.190   DOWNLOAD

QsarDB content

Property logKMXa: Cuticular polymer matrix/air partition coefficient as logKMXa

Eq.5: Model for volatile organic compounds

Regression model (regression)

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NameTypen

R2

σ
Training settraining360.9290.150

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

  • Piir, G. Data for: Predicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptors. QsarDB repository, QDB.190. 2017. https://doi.org/10.15152/QDB.190

  • Zhang, C.; Feng, L.; Wei, J. Predicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptors. Chin. Sci. Bull. 2002, 47, 1270. https://doi.org/10.1360/02tb9281

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dc.date.accessioned2017-03-23T13:39:02Z
dc.date.available2017-03-23T13:39:02Z
dc.date.issued2017-03-23
dc.identifier.urihttp://hdl.handle.net/10967/190
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.190
dc.description.abstractBased on theoretical linear solvation energy relationship and quantum chemical descriptors computed by AM1 Hamiltonian, a new model is developed to predict the partitioning of some volatile organic compounds between the plant cuticular matrix and air.
dc.publisherGeven Piir
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleZhang, C.; Feng, L.; Wei, J. Predicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptors. Chin. Sci. Bull. 2002, 47, 1270.
qdb.property.endpoint2. Environmental fate parameters 2.10. Vegetation-air partition coefficienten_US
qdb.property.speciesLycopersicon esculentumen_US
qdb.descriptor.applicationMOPAC 97en_US
qdb.prediction.applicationSPSS 10.0en_US
bibtex.entryarticleen_US
bibtex.entry.authorZhang, C.
bibtex.entry.authorFeng, L.
bibtex.entry.authorWei, J.
bibtex.entry.doi10.1360/02tb9281en_US
bibtex.entry.journalChin. Sci. Bull.en_US
bibtex.entry.number15en_US
bibtex.entry.pages1270en_US
bibtex.entry.titlePredicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptorsen_US
bibtex.entry.volume47en_US
bibtex.entry.year2002
qdb.model.typeRegression model (regression)en_US


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