Registration Dossier
Registration Dossier
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EC number: 700-940-8 | CAS number: 924663-40-1
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Type of information:
- (Q)SAR
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- other: The study results are disregarded as the substance is out of the the Applicability Domain (AD) of the model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- Skin Sensitisation model (CAESAR) (version 2.1.3)
- Author:
- Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research.
- Bibliographic source:
- VegaNIC v.1.0.6
- Report date:
- 2012
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- General model for estimating the skin sensitisation.
Test material
- Reference substance name:
- 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-(3-methoxypropoxy)-3-methyl-1λ⁵-pyridin-1-one
- EC Number:
- 700-940-8
- Cas Number:
- 924663-40-1
- Molecular formula:
- C18H21N3O3S
- IUPAC Name:
- 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-(3-methoxypropoxy)-3-methyl-1λ⁵-pyridin-1-one
- Details on test material:
- SMILES: C1=C2C(=CC=C1)N=C([N]2)SCC3=C(C(=CC=[N]3=O)OCCCOC)C
InChI: InChI=1S/C18H21N3O3S/c1-13-16(21(22)9-8-17(13)24-11-5-10-23-2)12-25-18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,19,20)
Constituent 1
Results and discussion
Any other information on results incl. tables
Model assessment:
Prediction is "sensitizer", but the result may be not reliable as the following issues were observed:
- no similar compounds with known experimental value in the training set have been found;
- accuracy of prediction for similar molecules found in the training set
is not adequate;
- a prominent number of atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments.
Details are provided in attachment on the section: "attached full study report".
Applicant's summary and conclusion
- Interpretation of results:
- sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The obtained results are disregarded as the substance is out from the applicability domain of the model.
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