Registration Dossier
Registration Dossier
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EC number: 238-969-9 | CAS number: 14901-07-6
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 14901-07-6
- 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:
- OECD Guideline 406 (Skin Sensitisation)
- GLP compliance:
- no
- Type of study:
- Draize test
Test material
- Reference substance name:
- 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
- EC Number:
- 238-969-9
- EC Name:
- 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
- Cas Number:
- 14901-07-6
- Molecular formula:
- C13H20O
- IUPAC Name:
- 4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
- Test material form:
- other: oily liquid
- Details on test material:
- -Name of test material (as cited in study report): 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
- Substance type: Organic
- Physical state: liquid
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: no data
- Vehicle:
- no data
- Positive control substance(s):
- not specified
Results and discussion
In vivo (non-LLNA)
Results
- Group:
- test chemical
- Clinical observations:
- sensitizing to skin
- Remarks on result:
- other: Group: test group. Clinical observations: sensitizing to 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(C)(C)C(C=CC(C)=O)=C(C)CCC1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Similarity boundary:Target: C1(C)(C)C(C=CC(C)=O)=C(C)CCC1
Threshold=80%,
Dice(Atom pairs)
Domain logical expression index: "c"
Parametric boundary:The target chemical should have a value of log Kow which is >= 4.36
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of log Kow which is <= 4.45
Applicant's summary and conclusion
- Interpretation of results:
- other: sensitizaing but not high enough to qualify the chemical as a skin sensitizer
- Remarks:
- Criteria used for interpretation of results: EU
- Conclusions:
- According to the quantitative structure activity relationship model prediction, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was predicted as being sensitizing to guinea pig skin. However this is a qualitative prediction assumed to be on the conservative side and therefore has not been considred high enpugh to classify the chemical as a skin sensitizer
- Executive summary:
According to the quantitative structure activity relationship model prediction, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was predicted as being sensitizing to guinea pig skin. However this is a qualitative prediction assumed to be on the conservative side and therefore has not been considred high enpugh to classify the chemical as a skin sensitizer
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