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

Endpoint summary

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

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

Qualifier:

according to guideline

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Species:

rabbit

Strain:

New Zealand White

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

Irritation parameter:

overall irritation score

Basis:

mean

Score:

0

Remarks on result:

other: not irritating

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 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.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Eye irritation

Link to relevant study records

Reference

Endpoint:

eye irritation: 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

Qualifier:

according to guideline

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Species:

rabbit

Strain:

New Zealand White

Details on test animals or tissues and environmental conditions:

No data available

Vehicle:

not specified

Controls:

no

Amount / concentration applied:

No data available

Duration of treatment / exposure:

Single application

Observation period (in vivo):

The animals were observed for up to 14 days.

Number of animals or in vitro replicates:

3

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

other: 14 d

Reversibility:

fully reversible within: 14 days

Remarks on result:

other: not irritating

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 irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The substance sodium 3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-benzopyrone (CAS no 27425 -55 -4) is not irritaing to the eyes of rabbits.

Executive summary:

Eye irritation was predicted for the test compound sodium 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 eyes of 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 eye irritant.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Skin irritation

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 irritating to the shaved skin of New Zealand White rabbits.

 

On the basis of available data, 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.

 Eye irritation

 

Eye 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 eyes of rabbits.

 

In other study by (ACToR database, 2011) with similar substance (91-66-7) was assessed in rabbit.In the acute eye irritation study in rabbits N,N-diethylaniline showed no eye irritation at a concentration of 0.1 ml/animal suggesting that N,N-diethylaniline was not irritating to eyes.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 an eye irritant.

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 irritating to the eye.

Justification for selection of skin irritation / corrosion endpoint:
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 irritating to the shaved skin of New Zealand White rabbits.

Justification for selection of eye irritation endpoint:
Eye irritation was predicted for the test compound sodium 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 eyes of rabbits.

Justification for classification or non-classification

The test substance3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-benzopyroneis estimated not to be irritating to both skin and eye.