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Toxicological information

Skin irritation / corrosion

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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:
2016
Bibliographic source:
SSS QSAR Prediction Team

Materials and methods

Test guideline
Qualifier:
according to
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
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

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.