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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.

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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 Explorer QDB Predictor

Name Type n

R2

σ

Training set training 11 0.523 72.531
Eq.3: Phenols with positive LUMO energy

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 13 0.678 187.185

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.accessioned 2015-04-28T09:42:01Z
dc.date.available 2015-04-28T09:42:01Z
dc.date.issued 2015-04-28 *
dc.identifier.uri http://hdl.handle.net/10967/153
dc.identifier.uri http://dx.doi.org/10.15152/QDB.153
dc.description.abstract Quantitative 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.publisher Alfonso T. Garcia-Sosa
dc.rights Attribution-ShareAlike 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by-sa/4.0/
dc.title 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.property.endpoint 4. Human health effects 4.4. Skin irritation/corrosion en_US
qdb.property.species Oryctolagus cuniculus (Rabbit) en_US
qdb.descriptor.application ClogP 3 en_US
qdb.descriptor.application MOPAC 93 en_US
bibtex.entry article en_US
bibtex.entry.author Hayashi, M.
bibtex.entry.author Nakamura, Y.
bibtex.entry.author Higashi, K.
bibtex.entry.author Kato, H.
bibtex.entry.author Kishida, F.
bibtex.entry.author Kaneko, H.
bibtex.entry.doi 10.1016/s0887-2333(99)00077-6 en_US
bibtex.entry.journal Toxicol. In Vitro en_US
bibtex.entry.month Dec
bibtex.entry.pages 915–922 en_US
bibtex.entry.title A quantitative structure–activity relationship study of the skin irritation potential of phenols en_US
bibtex.entry.volume 13 en_US
bibtex.entry.year 1999
qdb.model.type Regression model (regression) en_US


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