Registration Dossier
Registration Dossier
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EC number: 205-124-0 | CAS number: 133-91-5
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- R: QSAR Toolbox 3.1.0.21 prediction for S M W N read across evaluation for CAS 133-91-5
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- Bibliographic source:
- QSAR Toolbox version 3.1
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.1
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
Test material
- Reference substance name:
- 3,5-diiodosalicylic acid
- EC Number:
- 205-124-0
- EC Name:
- 3,5-diiodosalicylic acid
- Cas Number:
- 133-91-5
- Molecular formula:
- C7H4I2O3
- IUPAC Name:
- 2-hydroxy-3,5-diiodobenzoic acid
- Details on test material:
- - Name of test material: 3,5-diiodosalicylic acid
- Molecular formula: C7H4I2O3
- Molecular weight: 389.91
- Substance type: Organic
- Physical state: Solid
- Smiles: C(=O)(O)c1c(O)c(I)cc(I)c1
Constituent 1
In vivo test system
Test animals
- Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
Study design: in vivo (non-LLNA)
Induction
- Route:
- other: no data
- Vehicle:
- no data
Challenge
- Route:
- other: unspecified
- Vehicle:
- no data
- Positive control substance(s):
- not specified
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- 1st reading
- Group:
- test chemical
- Clinical observations:
- Weak-Sensitizer
- Remarks on result:
- other: Reading: 1st reading. Group: test group. Clinical observations: Weak-Sensitizer.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "S M W N"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((("a" and ("b" and ( not "c") ) ) and "d" ) and "e" ) and ("f" and "g" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Phenols (Acute toxicity) by US-EPA New Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Moderately reactive (GSH) OR Moderately reactive (GSH) >> Alkyl 2-alkenoates (MA) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) by Protein binding potency
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis
Domain logical expression index: "e"
Similarity boundary:Target: C(=O)(O)c1c(O)c(I)cc(I)c1
Threshold=20%,
Dice(Atom centered fragments)
Domain logical expression index: "f"
Parametric boundary:The target chemical should have a value of log Kow which is >= 4.49
Domain logical expression index: "g"
Parametric boundary:The target chemical should have a value of log Kow which is <= 4.84
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- According to the quantitative structure activity relationship model prediction, 3,5-diiodosalicylic acid was predicted as not being sensitizing to guinea pig skin by Guinea pig maximisation test
- Executive summary:
According to the quantitative structure activity relationship model prediction, 3,5-diiodosalicylic acid was predicted as not being sensitizing to guinea pig skin by Guinea pig maximisation test
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