Aluminium, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-1H-indole-5-sulfonic acid complex

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)

Rationale for reliability incl. deficiencies:

other: Data is from QSAR Toolbox version 3.3

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: Prediction is done using QSAR Toolbox version 3.3

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Type of study:

not specified

Species:

guinea pig

Strain:

not specified

Sex:

not specified

Details on test animals and environmental conditions:

No data

Route:

other: No details available

Vehicle:

no data

Concentration / amount:

No data available

Route:

other: No details available

Vehicle:

no data

Concentration / amount:

No data available

No. of animals per dose:

No data available

Details on study design:

No data available

Challenge controls:

No data available

Positive control substance(s):

not specified

Reading:

other: Non-senstising

Group:

other: No data available

Dose level:

No data

Clinical observations:

No data

Remarks on result:

other: Reading: other: Non-senstising. Group: other: No data available. Dose level: No data. Clinical observations: No data.

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((("a" or "b" or "c" or "d" or "e" or "f" )  and ("g" and ( not "h") )  )  and "i" )  and ("j" and "k" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as (!Undefined)Aluminum Compounds AND Neutral Organics by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as (!Undefined)Aluminum Compounds OR Neutral Organics by US-EPA New Chemical Categories

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aryl AND Cycloketone AND Diketone AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Indoline AND No functional group found AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Diketone AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Indoline AND No functional group found AND Overlapping groups AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Alpha,beta-unsaturated carbonyl compound [C=C(N)C(=O)] AND Aluminium [Al] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND Ketone in a ring, olefinic aromatic attach AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Aromatic compound AND Cation AND Heterocyclic compound AND Sulfonic acid AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Acyl transfer via nucleophilic addition reaction OR Acylation >> Acyl transfer via nucleophilic addition reaction >> Isocyanates, Isothiocyanates  OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Azlactones and unsaturated lactone derivatives  OR Acylation >> Direct acylation involving a leaving group >> Carbamates  OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Ionic interaction OR Ionic interaction >> Substituted guanidines OR Ionic interaction >> Substituted guanidines >> Guanidines OR Michael Addition OR Michael Addition >> alpha,beta-Unsaturated carbonyl compounds OR Michael Addition >> alpha,beta-Unsaturated carbonyl compounds >> Lactones OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-Carbonyl compounds with polarized double bonds  OR Michael Addition >> Quinoide type compounds OR Michael Addition >> Quinoide type compounds >> Quinone methide(s)/imines; Quinoide oxime structure; Nitroquinones, Naphthoquinone(s)/imines  OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR Schiff base formation OR Schiff base formation >> Direct acting Schiff base formers OR Schiff base formation >> Direct acting Schiff base formers >> 1,2-Dicarbonyls and 1,3-Dicarbonyls  OR SN2 OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> (Thio)Phosphates  OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> Alkyl halides  OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> alpha-Activated haloalkanes  OR SN2 >> Nucleophilic substitution on benzilyc carbon atom OR SN2 >> Nucleophilic substitution on benzilyc carbon atom >> alpha-Activated benzyls  OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.3

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.25

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.81

Interpretation of results:

other: Negative

Remarks:

Criteria used for interpretation of results: EU

Conclusions:

The substance fd & c blue no. 2 is estimated to be not sensitising in an in guinea pig maximisation test.

Executive summary:

Skin sensitisation property of fd & c blue no. 2 is predicted using QSAR toolbox version 3.3.

The substance fd & c blue no. 2 is estimated to be not sensitising in an in guuinea pig maximisation test.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (sensitising)

Additional information:

Skin sensitisation:

The study results for read-across substance (CAS: 483-20-5) are used for toxicity to skin sensitization. Since the read-across is a major component of the target Aluminium lake substance, the inference can be drawn using the information for the major component. 

On the basis of prediction using QSAR Toolbox by SSS (2016), Skin sensitisation property of fd & c blue no. 2 was estimated to benot sensitising in guuinea pig maximisation test.

Peer reviewed articles were reviewed to determine the Skin sensitisation of the similar substance, C.I. Acid blue 74 (CAS no 860-22-0). The studies are summarized as below:

 

The indigo carmine compound (G. Mancuso et al 1990) was patch tested for the allergy in the 204 (191 male and 13 female) worker from 15 Italian feed mills. 1% test substance in petrolatum was applied on back of workers using Scanpor tape (Norgesplaster,Norway) for 48 hr. Reactions were read at 48 and 96 h according to the ICDRG scale. Indigo carmine shows positive reaction in two cases. 3 workers (workers with cutaneous complaints (contact dermatitis or pruritus sine materia)) shows positive reaction and 2 workers (workers without cutaneous complaints) shows positive reaction. Hence, the substance indigo carmine is reported to be skin sensitizing to human.

 

From Patch testing to FD&C and D&C dyes 2003; Patch test of substance FD&C Blue 2 was done with 21 patients. 2% of test substance in petrolatum was applied. No positive reaction was observed.

 

From review article (Richard J. Lewis, Sr., 2012)The indigo carmine compound was patch tested for the allergy in the 204 worker from 15 Italian feed mills. The prevalence of occupational contact dermatitis was 13.7%, 16.7% with contact dermatitis and 6.8% of asymptomatic subjects patch tested with indigo carmine. It shows that indigo carmine is skin sensitizing compound.

 

From review article (EFSA Journal., 2015) acute oral toxicity test was conducted on rat administered indigo carmine by oral route. LD50 value was found to be 2000 mg/kg. In acute oral toxicity test of chemical indigo carmine administered orally to rat.

 

 

Based on the key study used and its relative supporting data, the test material classify as Skin sensitisation.

Migrated from Short description of key information:
FD & C blue no. 2 was estimated to benot sensitising in guuinea pig maximisation test.

Justification for selection of skin sensitisation endpoint:
Data is from QSAR tool box nd of Klimish 2

Justification for classification or non-classification

Skin sensitisation:

Based on the key study used and its relative supporting data, the test material classify as Skin sensitisation