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EC number: 248-451-4 | CAS number: 27425-55-4
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]: not irritating; Estimation for Irritation / Corrosion for CAS 27425-55-4
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 016
- Bibliographic source:
- SSS QSAR Prediction Team
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
Test material
- Reference substance name:
- 3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-benzopyrone
- EC Number:
- 248-451-4
- EC Name:
- 3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-benzopyrone
- Cas Number:
- 27425-55-4
- Molecular formula:
- C20H19N3O2
- IUPAC Name:
- 3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-benzopyrone
- Details on test material:
- - Name of test material: 3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-benzopyrone
- Molecular formula : C20H19N3O2
- Molecular weight : 333.389 g/mol
- Substance type: Organic
- Physical state: Solid/powder
- Purity: No data available
- SMILES:CCN(CC)c1ccc2C=C(C3Nc4ccccc4N=3)C(=O)Oc2c1
Constituent 1
Test animals
- Species:
- rabbit
- Strain:
- New Zealand White
Test system
- Type of coverage:
- semiocclusive
- Preparation of test site:
- shaved
- Vehicle:
- water
- Remarks:
- The test substance was moistened with deionised water.
- Controls:
- no
- Amount / concentration applied:
- 500 mg
- Duration of treatment / exposure:
- 4 h
- Observation period:
- 1, 24, 48 and 72 hours after patch removal.
- Number of animals:
- 3 females
Results and discussion
In vivo
Results
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Score:
- 0
- Remarks on result:
- other: not irritating
Any other information on results incl. tables
Estimation method: Takes mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(("a" or "b" or "c" or "d" ) and ("e" and "f" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Esters AND Imidazoles by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Amino, aliphatic attach [-N<] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach [-C(=O)-] AND Cyclic ester AND Cyclic esters, olefinic type AND Ester, aromatic attach [-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND Oxygen, two olefinic attach [-O-] by Organic functional groups (US EPA)
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Amine AND Aromatic compound AND Carbonic acid derivative AND Heterocyclic compound AND Lactone AND Tertiary amine AND Tertiary mixed amine by Organic functional groups, Norbert Haider (checkmol)
Domain logical expression index: "d"
Similarity boundary:Target: CCN(CC)c1ccc2C=C(C3Nc4ccccc4N=3)C(=O)Oc2c1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "e"
Parametric boundary:The target chemical should have a value of log Kow which is >= 0.291
Domain logical expression index: "f"
Parametric boundary:The target chemical should have a value of log Kow which is <= 9.29
Applicant's summary and conclusion
- Interpretation of results:
- not irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The substance sodium 3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-benzopyrone is not irritaing to the shaved skin of New Zealand White rabbits.
- Executive summary:
Skin irritation was predicted for the test compound 3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-benzopyrone using SSS QSAR Prediction model, 2016. The substance sodium 3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-benzopyrone (CAS no 27425 -55 -4) is not irritaing to the shaved skin of New Zealand White rabbits.
The test material sodium 2-(2 3-dihydro-1 3-dioxo-1H-inden-2-yl)quinoline-6-sulphonate is not likely to be classified as a skin irritant.
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