Registration Dossier
Registration Dossier
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EC number: 217-793-6 | CAS number: 1955-46-0
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- R: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 1955-46-0
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 012
- Bibliographic source:
- QSAR Toolbox version 2.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- On the basis of priciples of QSAR the prediction has been done as suggested by ECHA
- GLP compliance:
- not specified
- Type of study:
- patch test
- Justification for non-LLNA method:
- no details available
Test material
- Reference substance name:
- Methyl 5-nitrohydrogen.isophthalate
- EC Number:
- 217-793-6
- EC Name:
- Methyl 5-nitrohydrogen.isophthalate
- Cas Number:
- 1955-46-0
- Molecular formula:
- C9H7NO6
- IUPAC Name:
- 3-(methoxycarbonyl)-5-nitrobenzoic acid
- Details on test material:
- SMILES:C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Constituent 1
In vivo test system
Test animals
- Species:
- other: Mouse;guinea pig;other
Results and discussion
In vivo (non-LLNA)
Results
- Key result
- Clinical observations:
- Negative
- Remarks on result:
- other: Clinical observations: Negative.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((("a" and "b" ) and "c" ) and ("d" and "e" ) )
Domain logical expression index: "a"
Similarity boundary:Target: C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Similarity boundary:Target: C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Threshold=60%,
Dice(Atom pairs)
Domain logical expression index: "c"
Similarity boundary:Target: C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Threshold=80%,
Dice(Atom pairs)
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of log Kow which is >= 0.951
Domain logical expression index: "e"
Parametric boundary:The target chemical should have a value of log Kow which is <= 1.99
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Negative Criteria used for interpretation of results: EU
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