Registration Dossier
Registration Dossier
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EC number: 261-858-1 | CAS number: 59690-88-9
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation: in vivo
- 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]: 1.91; Estimation for Primary Irritation Index for CAS 59690-88-9
- 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: OECD Guideline 404 (Acute dermal irritation / corrosion)
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.1
- GLP compliance:
- no
Test material
- Reference substance name:
- (3-aminophenyl)uronium chloride
- EC Number:
- 261-858-1
- EC Name:
- (3-aminophenyl)uronium chloride
- Cas Number:
- 59690-88-9
- Molecular formula:
- C7H9N3O.ClH
- IUPAC Name:
- (NZ)-3-amino-N-[amino(hydroxy)methylidene]anilinium chloride
- Details on test material:
- SMILES:c1(N)cc(N{+}(.Cl{-})=C(N)O)ccc1
Constituent 1
Test animals
- Species:
- rabbit
- Strain:
- not specified
Test system
- Type of coverage:
- other: occlusive
- Preparation of test site:
- not specified
- Vehicle:
- not specified
Results and discussion
In vivo
Results
- Irritation parameter:
- other: Primary irritation index(PII)
- Basis:
- mean
- Score:
- 1.91
- Reversibility:
- no data
- Remarks on result:
- other: The PDII score indicates the chemical to be a slight skin irritant
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(("a" and "b" ) and ("c" and "d" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Aromatic amines by Skin irritation/corrosion Inclusion rules by BfR
Domain logical expression index: "b"
Similarity boundary:Target: c1(N)cc(N{+}(.Cl{-})=C(N)O)ccc1
Threshold=30%,
Dice(Atom centered fragments)
Domain logical expression index: "c"
Parametric boundary:The target chemical should have a value of logP Multicase which is >= -2.69
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of logP Multicase which is <= 2.53
Applicant's summary and conclusion
- Interpretation of results:
- not classified
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The primary irritation index on rabbit for (3-aminophenyl)uronium chloride is estimated to be 1.91. Based on this value, it can be estimated that(3-aminophenyl)uronium chloride exhibits slight irritation potential to rabbit skin. However, the PDII score is not considered high enough for classification of the chemical as a skin irritant. Thus, the chemical (3-aminophenyl)uronium chloride is not considered to be a skin irritant.
- Executive summary:
The primary irritation index on rabbit for (3-aminophenyl)uronium chloride is estimated to be 1.91. Based on this value, it can be estimated that(3-aminophenyl)uronium chloride exhibits slight irritation potential to rabbit skin. However, the PDII score is not considered high enough for classification of the chemical as a skin irritant. Thus, the chemical (3-aminophenyl)uronium chloride is not considered to be a skin irritant.
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