Registration Dossier
Registration Dossier
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EC number: 201-924-9 | CAS number: 89-62-3
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- 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: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 89-62-3
- 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:
- Prediction is done using QSAR Toolbox version 2.3.
- GLP compliance:
- no
- Type of study:
- other: QSAR prediction
Test material
- Reference substance name:
- 2-nitro-p-toluidine
- EC Number:
- 201-924-9
- EC Name:
- 2-nitro-p-toluidine
- Cas Number:
- 89-62-3
- Molecular formula:
- C7H8N2O2
- IUPAC Name:
- 4-methyl-2-nitroaniline
- Details on test material:
- - Name of test material: 2-nitro-p-toluidine
- Molecular formula: C7H8N2O2
- Molecular weight: 152.15
- Substance type: organic
SMILES:c1(N)c(N(=O)=O)cc(C)cc1
Constituent 1
In vivo test system
Test animals
- Strain:
- not specified
- Sex:
- not specified
Study design: in vivo (non-LLNA)
Induction
- Vehicle:
- no data
Challenge
- Vehicle:
- no data
Results and discussion
In vivo (non-LLNA)
Results
- Group:
- test chemical
- Clinical observations:
- Strongly positive
- Remarks on result:
- other: Group: test group. Clinical observations: Strongly positive.
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 (
not "c")
)
)
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and "k" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aromatic amines by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Phenols OR Sulfonic acids or
their salts by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as MA: Quinone type compounds OR
Mechanistic Domain: Michael addition OR Quinone (di)imines by Protein
binding by OASIS
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens by
Groups of elements
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Amides OR
Anilines (amino-meta) OR Anilines (amino-para) OR Anilines (Hindered) OR
Esters by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.18
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.2
Applicant's summary and conclusion
- Interpretation of results:
- sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- According to the quantitative structure activity relationship model prediction, 2-nitro-p-toluidine was predicted to have strongly sensitizing effect
- Executive summary:
According to the quantitative structure activity relationship model prediction, 2-nitro-p-toluidine was predicted to have strongly sensitizing effect
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