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

Skin sensitisation

Administrative data

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

Data source

Reference

Reference Type:

other: Predicted data

Title:

[R]: not sensitising; Estimation for Skin Sensitisation for CAS 4548-53-2

Author:

Sustainability Support Services (Europe) AB

Year:

2016

Bibliographic source:

SSS QSAR Prediction Team

Materials and methods

Test guideline

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

Test material

Test material information

Constituent 1

Reference substance name:

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

EC Number:

224-909-9

EC Name:

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

Cas Number:

4548-53-2

Molecular formula:

C18H16N2O7S2.2Na

IUPAC Name:

disodium 3-[(2,4-dimethyl-5-sulfonatophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonate

Constituent 2

Reference substance name:

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

IUPAC Name:

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

Details on test material:

- Name of test material: Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate- Molecular formula: C18H14N2O7S2.2Na- Molecular weight: 480.4276 gm/mol- Smiles notation (if other than submission substance): [Na+].[Na+].Cc1cc(C)c(cc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)[O-])S(=O)(=O)[O-]- InChl (if other than submission substance): 1S/C18H16N2O7S2.2Na/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;- Structural formula attached as image file: No data available- Substance type: Organic- Physical state: Solid

In vivo test system

Test animals

Species:

human

Strain:

not specified

Sex:

not specified

Study design: in vivo (non-LLNA)

Induction

Induction 1

Route:

epicutaneous, occlusive

Vehicle:

no data

Induction 2

Concentration / amount:

no data

Challenge

Challenge 1

Route:

epicutaneous, occlusive

Vehicle:

no data

Challenge 2

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

Results and discussion

In vivo (non-LLNA)

Results

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.

Any other information on results incl. tables

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

Applicant's summary and conclusion

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.

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