Registration Dossier
Registration Dossier
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EC number: 202-810-1 | CAS number: 100-01-6
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 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 100-01-6
- 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:
- Draize test
Test material
- Reference substance name:
- 4-nitroaniline
- EC Number:
- 202-810-1
- EC Name:
- 4-nitroaniline
- Cas Number:
- 100-01-6
- Molecular formula:
- C6H6N2O2
- IUPAC Name:
- 4-nitroaniline
- Details on test material:
- - Name of test material (as cited in study report): 4-nitroaniline
- Substance type: Organic
- Physical state: solid
Constituent 1
In vivo test system
Test animals
- Species:
- human
- Sex:
- not specified
Study design: in vivo (non-LLNA)
Induction
- Route:
- other: no data
- Vehicle:
- no data
Challenge
- Route:
- other: no data
- Vehicle:
- no data
- Positive control substance(s):
- not specified
Results and discussion
In vivo (non-LLNA)
Results
- Group:
- test chemical
- Clinical observations:
- non sensitizing to human skin
- Remarks on result:
- other: Group: test group. Clinical observations: non sensitizing to human skin.
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" ) )
Domain logical expression index: "a"
Similarity boundary:Target: c1(N)ccc(N(=O)=O)cc1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Similarity boundary:Target: c1(N)ccc(N(=O)=O)cc1
Threshold=80%,
Dice(Atom pairs)
Domain logical expression index: "c"
Parametric boundary:The target chemical should have a value of log Kow which is >= 0.639
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.02
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, 4-nitroaniline was predicted as not being sensitizing to
human skin. - Executive summary:
According to the quantitative structure activity relationship model prediction, 4-nitroaniline was predicted as not being sensitizing to
human skin.
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