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

Endpoint summary

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in vivo (non-LLNA)

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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 406 (Skin Sensitisation)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Type of study:

other: Prediction is done using QSAR Toolbox version 3.3

Species:

human

Strain:

not specified

Sex:

not specified

Route:

epicutaneous, occlusive

Vehicle:

no data

Concentration / amount:

no data

Route:

epicutaneous, occlusive

Vehicle:

no data

Concentration / amount:

no data

No. of animals per dose:

25 Subjects

Details on study design:

no data

Challenge controls:

no data

Positive control substance(s):

not specified

Reading:

1st reading

Hours after challenge:

48

Group:

test chemical

No. with + reactions:

0

Total no. in group:

25

Clinical observations:

not sensitising

Remarks on result:

other: Reading: 1st reading. . Hours after challenge: 48.0. Group: test group. No with. + reactions: 0.0. Total no. in groups: 25.0. Clinical observations: not sensitising.

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 6 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 ( not "i") )  )  and "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 Alkali Earth AND Non-Metals by Groups of elements

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Similarity boundary:Target: Cc1cc(C)c(S(=O)(=O)O{-}.[Na]{+})cc1N=Nc1cc(S(=O)(=O)O{-}.[Na]{+})c2ccccc2c1O
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

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 <= 2.19

Interpretation of results:

not sensitising

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 sensitizing in an in vivo test on human.

Executive summary:

Skin sensitizing property ofDisodium 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 not sensitizing in an in vivo test on human.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Various peer reviewed articles were studied to determine the sensitizing potential of the test compound Ponceau SX. the summary is as below:

Skin sensitizing 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, 2016. The substance Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4- hydroxynaphthalene-1-sulphonate is estimated to be not sensitizing in an in vivo test on human.

Kligman maximisation test was conducted (Directorate-General Environment, Consumer Protection and Nuclear Safety, 1988) on chemical FD and C Red 4 (RA CAS no 2783 -94 -0). 25 healthy adults were exposed to concentration up to 0.3% (0.3 gm) in petrolatum and applied under occlusion for 48-hrs was negative. Hence,Non-sensitising effects were known inKligman maximisation test of chemical FD and C Red 4 exposed to 25 human adults for 48-hrs.

A historic in house database of guinea pig maximization test (GPMT) result has been analyzed by Cronin et al, 1994 for potential (qualitative) structure activity relationships to predict the skin sensitization potential of the test compound FD&C Red No. 4 (CAS no 4548 -53 -2). Guinea pig sensitization test results for 259 diverse organic compounds have been determined according to standard procedures. In the data set 16 results classified as strong sensitizers were included from the modified single injection adjuvant test (MSIAT), although this is not a maximization test strong sensitizers in this assay were assumed to be strong sensitizers in the GPMT procedure. From the scores obtained in the GPMT, chemicals may be classified qualitatively into one of four groups, i.e. non, weak, moderate or strong sensitizers. Principal component analysis (PCA) was performed using the MINITAB statistical software on the physicochemical data set excluding ClogP. Stepwise linear discriminant analysis was performed using the BMDP statistical software package (program P7M). This utilized the sensitizer and non sensitizer classification and the physicochemical descriptors. Multivariate QSAR analysis of a skin sensitization suggests the test compound FD&C Red No. 4 to be a moderate skin sensitizer.

Based on the studies reviewed, it can be concluded that the test material FD and C Red 4 is not a skin sensitizer.

Migrated from Short description of key information:
The substance Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4- hydroxynaphthalene-1-sulphonate is estimated to be not sensitizing in an in vivo test on human.

Justification for selection of skin sensitisation endpoint:
The test material FD and C red 4 does not classify as a skin sensitizer.

Justification for classification or non-classification

Skin sensitization:

Based on the weight of evidence used and as per the CLP classification, the test material FD and C red 4 does not classify as a skin sensitizer.

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