Registration Dossier
Registration Dossier
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EC number: 214-269-9 | CAS number: 1118-84-9
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 1118-84-9
- 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:
- not specified
Test material
- Reference substance name:
- Allyl acetoacetate
- EC Number:
- 214-269-9
- EC Name:
- Allyl acetoacetate
- Cas Number:
- 1118-84-9
- Molecular formula:
- C7H10O3
- IUPAC Name:
- allyl acetoacetate
- Details on test material:
- - Name of the test material : Allyl acetoacetate
- Molecular formula : C7H10O3
- Molecular weight : 142.16
- Physical state: Liquid
- Substance type : Organic
Constituent 1
In vivo test system
Test animals
- Species:
- other: no data
- 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
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- 1st reading
- Group:
- test chemical
- Clinical observations:
- no effect
- Remarks on result:
- other: Reading: 1st reading. Group: test group. Clinical observations: no effect.
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: C(=O)(CC(C)=O)OCC=C
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Similarity boundary:Target: C(=O)(CC(C)=O)OCC=C
Threshold=80%,
Dice(Atom pairs)
Domain logical expression index: "c"
Parametric boundary:The target chemical should have a value of log Kow which is >= -0.347
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of log Kow which is <= 0.794
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, the substance allyl acetoacetate was found to be non sensitizing to skin.
- Executive summary:
According to the quantitative structure activity relationship model prediction, the substance allyl acetoacetate was found to be non sensitizing to skin.
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