Registration Dossier

Administrative data

Description of key information

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
Reference:
Composition 1
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 information:
Composition 1
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
Reference:
Composition 1
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 information:
Composition 1
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.