Ringeissen, S.; Marrot, L.; Note, R.; Labarussiat, A.; Imbert, S.; Todorov, M.; Mekenyan, O.; Meunier, J.-R. Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy. Toxicol. In Vitro 2011, 25, 324–334.

QsarDB Repository

Ringeissen, S.; Marrot, L.; Note, R.; Labarussiat, A.; Imbert, S.; Todorov, M.; Mekenyan, O.; Meunier, J.-R. Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy. Toxicol. In Vitro 2011, 25, 324–334.

QDB archive DOI: 10.15152/QDB.139   DOWNLOAD

QsarDB content

Property 3T3_NRU_Phototoxicity: Neural red uptake phototoxicity: P - phototoxic, nP - non-phototoxic

Phototoxicity_window: Acute phototoxicity classifier based on HOMO-LUMO energy gap (EGAP)

Decision tree (classification)

Open in:QDB ExplorerQDB Predictor

NameTypenAccuracy
Training settraining500.840
Test setexternal validation30.667

Citing

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

  • Garcia-Sosa, A. T. Data for: Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy. QsarDB repository, QDB.139. 2015. http://dx.doi.org/10.15152/QDB.139

  • Ringeissen, S.; Marrot, L.; Note, R.; Labarussiat, A.; Imbert, S.; Todorov, M.; Mekenyan, O.; Meunier, J.-R. Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy. Toxicol. In Vitro 2011, 25, 324–334. http://dx.doi.org/10.1016/j.tiv.2010.09.017

Metadata

Show simple item record

dc.date.accessioned2015-03-17T12:19:56Z
dc.date.available2015-03-17T12:19:56Z
dc.date.issued2015-03-17*
dc.identifier.urihttp://hdl.handle.net/10967/139
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.139
dc.description.abstractPhototoxicity is of increasing concern in dermatology, since modern lifestyle is often associated with exposure to sunlight. The most commonly reported process is via oxidative reactions. Therefore characterizing the ‘‘photo-pro-oxidant” potential of a compound early in its industrial development is of utmost interest, especially for compounds likely to undergo sunlight exposure in skin. Today there is a need for filtering compounds to be tested in the 3T3 neutral red uptake in vitro test for phototoxicity since testing requires resources. A computational model aiming at predicting the mechanisms that imply the generation of reactive oxygen species was developed using a diverse set of 56 chemicals having 3T3 NRU data. An historical mechanistic (Q)SAR model developed for polycyclic aromatic hydrocarbons was used to derive the new mechanistic model: descriptors were selected upfront to describe the modeled phenomenon. The historical parabolic relationships between phototoxicity and the energy gap (EGAP) between energies of the highest occupied molecular orbital and the lowest unoccupied molecular orbital was confirmed. The model predicts chemicals to be ‘‘phototoxic or photodegradable”, or ‘‘non-phototoxic and non-photodegradable”. A four-step testing strategy is proposed to enable the reduction of experimental testing with the in silico model implemented as a first screen.
dc.publisherAlfonso T. Garcia-Sosa
dc.rightsAttribution-ShareAlike 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by-sa/4.0/
dc.titleRingeissen, S.; Marrot, L.; Note, R.; Labarussiat, A.; Imbert, S.; Todorov, M.; Mekenyan, O.; Meunier, J.-R. Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy. Toxicol. In Vitro 2011, 25, 324–334.
qdb.property.endpoint4. Human health effects 4.5. Acute photoirritationen_US
qdb.property.speciesMus musculus (Mouse)en_US
qdb.descriptor.applicationMOPAC 93en_US
bibtex.entryarticleen_US
bibtex.entry.authorRingeissen, S.
bibtex.entry.authorMarrot, L.
bibtex.entry.authorNote, R.
bibtex.entry.authorLabarussiat, A.
bibtex.entry.authorImbert, S.
bibtex.entry.authorTodorov, M.
bibtex.entry.authorMekenyan, O.
bibtex.entry.authorMeunier, J.-R.
bibtex.entry.doi10.1016/j.tiv.2010.09.017en_US
bibtex.entry.journalToxicol. In Vitroen_US
bibtex.entry.monthFeb
bibtex.entry.number1en_US
bibtex.entry.pages324–334en_US
bibtex.entry.titleDevelopment of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategyen_US
bibtex.entry.volume25en_US
bibtex.entry.year2011
qdb.model.typeDecision tree (classification)en_US


Files in this item

NameDescriptionFormatSizeView
2011TIV324.qdb.zipModels for phototoxicity based on HOMO-LUMO gapapplication/zip12.55KbView/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show simple item record