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EC number: 238-969-9 | CAS number: 14901-07-6
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: QSAR Toolbox 2.3.0.1132 prediction for "Primary Irritation Index" 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:
- other: other guideline:;OECD Guideline 404 (Acute dermal irritation / corrosion)
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 2.3
- GLP compliance:
- no
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
Test animals
- Species:
- human
Test system
- Type of coverage:
- semiocclusive
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
Results and discussion
In vivo
Results
- Irritation parameter:
- primary dermal irritation index (PDII)
- Basis:
- mean
- Score:
- 2.5
- Reversibility:
- no data
- Remarks on result:
- other: mild irritating to human skin
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Taking average 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 >= 4.29
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of log Kow which is <= 4.43
Applicant's summary and conclusion
- Interpretation of results:
- slightly irritating
- Remarks:
- Migrated information primary dermal irritation index (PDII) value 2.56 Criteria used for interpretation of results: EU
- Conclusions:
- The primary dermal irritation index (PDII) from QSAR predicted a skin irritation score for the chemical 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one estimated as being equal to 2.56. This score indicated that 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is mild irritating to the skin of human. However, this value is considered to be on the lower side not sufficient to qualify the chemical as a skin irritant.
- Executive summary:
The primary dermal irritation index (PDII) from QSAR predicted a skin irritation score for the chemical 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one estimated as being equal to 2.56. This score indicated that 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is mild irritating to the skin of human. However, this value is considered to be on the lower side not sufficient to qualify the chemical as a skin irritant.
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