Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4-hydroxynaphthalene-1-sulphonate

Endpoint summary

Description of key information

Skin irritation: Not irritating  effects were known in skin irritation test of chemical FD and C red 4 exposed to the skin of rabbit.
Eye irritation: Negative effects were known in eye irritation test of chemical FD and C red 4 exposed to the eye of rabbit.

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:

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:

OECD Guideline 404 (Acute Dermal Irritation / Corrosion)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Species:

human

Strain:

not specified

Details on test animals or test system and environmental conditions:

no data

Type of coverage:

not specified

Preparation of test site:

not specified

Vehicle:

not specified

Controls:

not specified

Amount / concentration applied:

no data

Duration of treatment / exposure:

no data

Observation period:

no data

Number of animals:

no data

Irritation parameter:

overall irritation score

Basis:

mean

Reversibility:

no data

Remarks on result:

other: no Irritating in an in vivo test

Estimation method: Takes mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Naphthalene sulfonic acids, condensates by OECD HPV Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkyl arenes AND Aryl AND Azo AND Fused carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkyl arenes AND Aryl AND Azo AND Fused carbocyclic aromatic AND Naphtalene AND Overlapping groups AND Phenol AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Hydroxy, aromatic attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND Suflur {v+4} or {v+6} AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA)

Domain logical expression index: "e"

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

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides 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: "h"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Alkali Earth AND Non-Metals by Groups of elements

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alkaline Earth OR Halogens OR Transition Metals by Groups of elements

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND Group All Melting Point > 200 C by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Group All log Kow < -3.1 by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.67

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.692

Interpretation of results:

not irritating

Remarks:

Migrated informationCriteria used for interpretation of results: EU

Conclusions:

The substance Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate is estimated to be non irritating in an in vivo test on reconstituted human epidermis.

Executive summary:

Skin irritation property ofDisodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonateis predicted using QSAR toolbox version 3.3.

The substanceDisodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonateis estimated to be non irritating in an in vivo test on reconstituted human epidermis.

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)

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:

OECD Guideline 405 (Acute Eye Irritation / Corrosion)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Species:

rabbit

Strain:

not specified

Details on test animals or tissues and environmental conditions:

no data

Vehicle:

not specified

Controls:

not specified

Amount / concentration applied:

no data

Duration of treatment / exposure:

30 sec

Observation period (in vivo):

up to 7 days

Number of animals or in vitro replicates:

six rabbits (3 male and 3 female)

Details on study design:

no data

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

other: 30 sec

Score:

0

Max. score:

0

Reversibility:

not specified

Remarks on result:

other: not irritating

Irritant / corrosive response data:

no data

Other effects:

no data

Estimation method: Takes mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Naphthalene sulfonic acids, condensates by OECD HPV Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkyl arenes AND Aryl AND Azo AND Fused carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkyl arenes AND Aryl AND Azo AND Fused carbocyclic aromatic AND Naphtalene AND Overlapping groups AND Phenol AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Hydroxy, aromatic attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND Suflur {v+4} or {v+6} AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA)

Domain logical expression index: "e"

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

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides 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: "h"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acidic [90,100] AND Basic [0,10) by Ionization at pH = 7.4

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as No pKa value OR No pKb value by Ionization at pH = 7.4

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.67

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.692

Interpretation of results:

not irritating

Remarks:

Migrated informationCriteria used for interpretation of results: EU

Conclusions:

The substance Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate is estimated to be not irritating in an in vivo test on rabbits.

Executive summary:

Eye irritation property ofDisodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonateis predicted using QSAR toolbox version 3.3.

The substanceDisodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonateis estimated to be not irritating in an in vivo test on rabbits.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Additional information

Skin irritation:

Skin irritation test (Directorate-General Environment, Consumer Protection and Nuclear Safety, 1988) was conducted on rabbits exposed to chemical FD and C Red with 1% test chemical concentration for daily exposure. No irritating effects were known in skin irritation test of chemical FD and C red 4 exposed to the skin of rabbit.

Skin irritation property of Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonateis predicted using QSAR toolbox version 3.3. The substance Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate is estimated to be non irritating in an in vivo test on reconstituted human epidermis.

Based on the QSAR prediction done using the Danish (Q)SAR Database, 2016, the skin irritation was estimated to be negative on rabbits for the test compound FD and C Red no 4. Thus it can be concluded that the substance FD and C Red no 4 has no skin irritation effects and based on the CLP criteria for classification it can be classified as negative to skin irritation effects.

Skin irritation study was conducted (NTRL, 1982) to evaluate the skin irritation potential of the test compound 3,3'-[(3,3' -Dimethoxy-4,4'-biphenylene )-bis- (azo )7bis[4-hydroxy-1-naphthalenesulfonic acid disodium salt. Application of the solid compound to the skin of guinea pigs under an impervious covering for 24 hours caused slight irritation at the test site without evidence of skin penetration. The test material is not irritating to the skin of Guinea pigs.

Disodium 6-hydroxy-5-[(4-sulphonatophenyl)azo]naphthalene-2-sulphonate (RA CAS no 2783 -94 -0) in petrolatum or in aqueous solutions was found to be not irritating to rabbit skin (The British Industrial Biological Research Agency, 1995).

Eye irritation:

Eye irritation test was conducted (Directorate-General Environment, Consumer Protection and Nuclear Safety, 1988) on rabbits exposed to chemical FD and C Red (CAS no 4548 -53 -2) with 5% test chemical concentration.Negative effects were known in eye irritation test of chemical FD and C red 4 exposed to the eye of rabbit.

Eye irritation property of Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate (CAS no 4548 -53 -2) is predicted using QSAR toolbox version 3.3. The substanceDisodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonateis estimated to be not irritating in an in vivo test on rabbits.

Eye irritation study was conducted (NTRL, 1982) to evaluate the eye irritation potential of the test compound 3,3'-[(3,3' -Dimethoxy-4,4'-biphenylene )-bis- (azo )7bis[4-hydroxy-1-naphthalenesulfonic acid disodium salt. The solid caused transient irritation and staining in the rabbit eye.

The test compound3,3'-[(3,3' -Dimethoxy-4,4'-biphenylene )-bis- (azo )7bis[4-hydroxy-1-naphthalenesulfonic acid disodium salt is not irritating to the eyes of rabbits. Disodium 6-hydroxy-5-[(4-sulphonatophenyl)azo]naphthalene-2-sulphonate (RA CAS no 2783 -94 -0) was found to be minimally irritant to the rabbit eye (The British Industrial Research Agency, 1995)

The above mentiones studies suggest that the test chemical Ponceau SX (CAS no 4548 -53 -2) is not a skin and eye irritant.

Justification for selection of skin irritation / corrosion endpoint:
The substance Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate is estimated to be non irritating in an in vivo test on reconstituted human epidermis.

Justification for selection of eye irritation endpoint:
The substance Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate is estimated to be not irritating in an in vivo test on rabbits.

Justification for classification or non-classification

Skin irritation:

Based on the available data and the weight of evidence considered, the test material FD and C red no 4 is not a skin irritant.

Eye irritation:

Based on the available data and the weight of evidence considered, the test material FD and C red no 4 is not an eye irritant.