Hayashi, M.; Nakamura, Y.; Higashi, K.; Kato, H.; Kishida, F.; Kaneko, H. A quantitative structure–activity relationship study of the skin irritation potential of phenols. Toxicol. In Vitro 1999, 13, 915–922.

QsarDB Repository

Hayashi, M.; Nakamura, Y.; Higashi, K.; Kato, H.; Kishida, F.; Kaneko, H. A quantitative structure–activity relationship study of the skin irritation potential of phenols. Toxicol. In Vitro 1999, 13, 915–922.

QDB archive DOI: 10.15152/QDB.153   DOWNLOAD

QsarDB content

Property PIImol: Skin irritation potential (PII), molecular-based score

Eq.2: Phenols with negative LUMO energy

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining110.52372.531
Eq.3: Phenols with positive LUMO energy

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining130.678187.185

Citing

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

  • Garcia-Sosa, A. T. Data for: A quantitative structure–activity relationship study of the skin irritation potential of phenols. QsarDB repository, QDB.153. 2015. http://dx.doi.org/10.15152/QDB.153

  • Hayashi, M.; Nakamura, Y.; Higashi, K.; Kato, H.; Kishida, F.; Kaneko, H. A quantitative structure–activity relationship study of the skin irritation potential of phenols. Toxicol. In Vitro 1999, 13, 915–922. http://dx.doi.org/10.1016/s0887-2333(99)00077-6

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dc.date.accessioned2015-04-28T09:42:01Z
dc.date.available2015-04-28T09:42:01Z
dc.date.issued2015-04-28*
dc.identifier.urihttp://hdl.handle.net/10967/153
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.153
dc.description.abstractQuantitative structure-activity relationships (QSARs) for skin irritation potential were studied using twenty-four phenols. Based on the hypothesis that skin irritation is induced by reaction of phenols with macromolecules present in epidermal and dermal levels of the skin, the following descriptors for QSAR were selected, the absolute hardness (N) calculated from HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) energy levels for reactivity, and logP (octanol/water partition coefficient) for permeability. Using these descriptors, we fitted a regression function to the set of skin irritation scores obtained from an in vivo study, which allowed derivation of equations (r = 0.85). The equations were verified with six additional phenols, showing good correlations with the expected skin irritation scores. From the above findings, the equations can be considered useful for predicting the skin irritation potential of phenol compounds.
dc.publisherAlfonso T. Garcia-Sosa
dc.rightsAttribution-ShareAlike 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by-sa/4.0/
dc.titleHayashi, M.; Nakamura, Y.; Higashi, K.; Kato, H.; Kishida, F.; Kaneko, H. A quantitative structure–activity relationship study of the skin irritation potential of phenols. Toxicol. In Vitro 1999, 13, 915–922.
qdb.property.endpoint4. Human health effects 4.4. Skin irritation/corrosionen_US
qdb.property.speciesOryctolagus cuniculus (Rabbit)en_US
qdb.descriptor.applicationClogP 3en_US
qdb.descriptor.applicationMOPAC 93en_US
bibtex.entryarticleen_US
bibtex.entry.authorHayashi, M.
bibtex.entry.authorNakamura, Y.
bibtex.entry.authorHigashi, K.
bibtex.entry.authorKato, H.
bibtex.entry.authorKishida, F.
bibtex.entry.authorKaneko, H.
bibtex.entry.doi10.1016/s0887-2333(99)00077-6en_US
bibtex.entry.journalToxicol. In Vitroen_US
bibtex.entry.monthDec
bibtex.entry.pages915–922en_US
bibtex.entry.titleA quantitative structure–activity relationship study of the skin irritation potential of phenolsen_US
bibtex.entry.volume13en_US
bibtex.entry.year1999
qdb.model.typeRegression model (regression)en_US


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