3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-benzopyrone

Endpoint summary

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

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

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Type of study:

other: estimation

Species:

mouse

Strain:

CBA

Sex:

female

Vehicle:

DMSO

Concentration / amount:

(low dose): 5% (w/w) test substance
(mid dose): 10% (w/w) test substance
(high dose): 21.9% (w/w) test substance

Vehicle:

DMSO

Concentration / amount:

(low dose): 5% (w/w) test substance
(mid dose): 10% (w/w) test substance
(high dose): 21.9% (w/w) test substance

No. of animals per dose:

3 goups of 5 female per dose

Positive control substance(s):

yes

Positive control results:

The positive control substance led to a stimulation index of 9.5, thus demonstrating the validity of the experiment.

Clinical observations:

not sensitising

Remarks on result:

other: Clinical observations: not sensitising.

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
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

Interpretation of results:

not sensitising

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The test chemical 3-(1H-benzimidazol-2-yl)- 7-(diethylamino)-2-benzopyrone (CAS no 27425 -55 -4) is not a skin sensitizer.

Executive summary:

Skin sensitization was estimated using SSS QSAR prediction model, 2016 using Guinea pigs. The test chemical 3-(1H-benzimidazol-2-yl)- 7-(diethylamino)-2-benzopyrone (CAS no 27425 -55 -4) is not a skin sensitizer.

The test material is not likely to classify as a skin sensitizer.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Skin sensitization

Skin sensitization was estimated using SSS QSAR prediction model, 2016 using Guinea pigs. The test chemical 3-(1H-benzimidazol-2-yl)- 7-(diethylamino)-2-benzopyrone (CAS no 27425 -55 -4) is not a skin sensitizer.The test material is not likely to classify as a skin sensitizer.

 

In other study by (Sziza, M. and Podhragyai, L., 1957) with similar substance (91-66-7) was assessed in guinea pig. No sensitization was reported from the Induction exposure by dermal application of a 10 % solution of N, N-diethylaniline; and challenge exposure by dermal application of 1 or 2 % solutions of N,N-diethylaniline.

On the basis of available information for the target as well as read across substance and applying weight of evidence approach, the test substance can be considered as not sensitising to the skin.

Migrated from Short description of key information:
The test chemical 3-(1H-benzimidazol-2-yl)- 7-(diethylamino)-2-benzopyrone (CAS no 27425 -55 -4) is not a skin sensitizer.

Justification for selection of skin sensitisation endpoint:
Skin sensitization was estimated using SSS QSAR prediction model, 2016 using Guinea pigs. The test chemical 3-(1H-benzimidazol-2-yl)- 7-(diethylamino)-2-benzopyrone (CAS no 27425 -55 -4) is not a skin sensitizer.The test material is not likely to classify as a skin sensitizer.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

The test substance3-(1H-benzimidazol-2-yl)- 7-(diethylamino)-2-benzopyrone can be classified as non-sensitizer to skin.