Tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation: in vivo

Type of information:

(Q)SAR

Adequacy of study:

key 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 irritating; Estimation for Irritation / Corrosion for CAS 2519-30-4

Author:

Sustainability Support Services (Europe) AB

Year:

2016

Bibliographic source:

SSS QSAR Prediction Team

Materials and methods

Test guideline

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

Test material

Test material information

Constituent 1

Reference substance name:

Tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate

EC Number:

219-746-5

EC Name:

Tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate

Cas Number:

2519-30-4

Molecular formula:

C28H21N5O14S4.4Na

IUPAC Name:

tetrasodium 4-acetamido-5-hydroxy-6-({7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]-1-naphthyl}diazenyl)naphthalene-1,7-disulfonate

Details on test material:

- Name of test material (as cited in study report): tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate- Molecular formula (if other than submission substance): C28H17N5Na4O14S4- Molecular weight (if other than submission substance):867.66716 g\mol- SMILES:CC(=O)Nc1ccc(S(=O)(=O)O{-}.[Na]{+})c2cc(S(=O)(=O)O{-}.[Na]{+})c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O{-}.[Na]{+})cc4)c4ccc(S(=O)(=O)O{-}.[Na]{+})cc34)c(O)c12- Substance type: Organic- Physical state: Solid

Test animals

Species:

rabbit

Strain:

New Zealand White

Test system

Type of coverage:

semiocclusive

Preparation of test site:

abraded

Vehicle:

physiological saline

Controls:

yes

Amount / concentration applied:

No data

Duration of treatment / exposure:

4 hours

Observation period:

30 min , 60 min , and 24, 48, 72 hours later and 7, 14 days

Number of animals:

3

Details on study design:

No data

Results and discussion

In vivo

Results

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

other: 72 hrs

Score:

0

Max. score:

0

Reversibility:

no data

Remarks on result:

other: not irritating

Irritant / corrosive response data:

not irritating

Other effects:

No data

Any other information on results incl. tables

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 ("g" and ( not "h") )  )  and ("i" and "j" )  )

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 Aryl AND Azo AND Carboxamide 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 Aryl AND Azo AND Carboxamide AND Fused carbocyclic aromatic 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 Amide, aliphatic attach [-C(=O)N] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach [-C(=O)-] AND Hydroxy, aromatic attach [-OH] 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 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 Carbonic acid derivative AND Carboxylic acid amide AND Carboxylic acid derivative AND Carboxylic acid sec. amide 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 Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acidic [90,100] AND Basic [0,10) by Ionization at pH = 9

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No pKb value by Ionization at pH = 9

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.99

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.323

Applicant's summary and conclusion

Interpretation of results:

not irritating

Remarks:

Migrated informationCriteria used for interpretation of results: EU

Conclusions:

The substance tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate is estimated to be non-irritating in an in vivo test on New Zealand White rabbits.

Executive summary:

Skin irritation property oftetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonateis predicted using QSAR toolbox version 3.3.

The substancetetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonateis estimated tobe non-irritating in an in vivo test on New Zealand White rabbits.