5-amino-2-(p-aminoanilino)benzenesulphonic acid

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)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: Predicted data

Title:

[R]: 1.06; Estimation for Primary Irritation Index for CAS 119-70-0

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR Toolbox version 3.1

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

The prediction is done by using QSAR Toolbox Version 3.1

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

5-amino-2-(p-aminoanilino)benzenesulphonic acid

EC Number:

204-344-4

EC Name:

5-amino-2-(p-aminoanilino)benzenesulphonic acid

Cas Number:

119-70-0

Molecular formula:

C12H13N3O3S

IUPAC Name:

5-amino-2-[(4-aminophenyl)amino]benzene-1-sulfonic acid

Details on test material:

SMILES:c1(Nc2ccc(N)cc2)c(S(=O)(=O)O)cc(N)cc1

Test animals

Species:

other: Human

Strain:

not specified

Test system

Type of coverage:

other: occlusive

Preparation of test site:

not specified

Vehicle:

not specified

Results and discussion

In vivo

Results

Irritation parameter:

other: Primary irritation index(PII)

Basis:

mean

Score:

1.06

Reversibility:

no data

Remarks on result:

other: The irritation index sugggests slight skin irritation not sufficient for classifying the chemical as a skin irritant

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Similarity boundary:Target: c1(Nc2ccc(N)cc2)c(S(=O)(=O)O)cc(N)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1

Domain logical expression index: "c"

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 and isothiocyanates OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> N-acylamides OR Michael addition OR Michael addition >> a,b-unsaturated carbonyl compounds OR Michael addition >> a,b-unsaturated carbonyl compounds >> a,b-unsatuarted aldehydes 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 Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters OR SN2 >> Nucleophilic substitution on benzylic carbon atom OR SN2 >> Nucleophilic substitution on benzylic carbon atom >> Benzylic esters OR SN2 >> Nucleophilic substitution on heterocyclic sulfenamides OR SN2 >> Nucleophilic substitution on heterocyclic sulfenamides >> Heterocyclic sulfenamides OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes by Protein binding by OASIS v1.1

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Moderately reactive (GSH) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) by Protein binding potency

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of logP Multicase which is >= -4.79

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of logP Multicase which is <= 1.83

Applicant's summary and conclusion

Interpretation of results:

not irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The primary irritation index on human for 5-amino-2-(p-aminoanilino)benzenesulphonic acid is estimated to be 1.06, based on this value it can be estimated that 5-amino-2-(p-aminoanilino)benzenesulphonic acid is slightly irritating to skin. However, this irritation index is not considered high enough for classifying the chemical as a skin irritant.

Executive summary:

The primary irritation index on human for 5-amino-2-(p-aminoanilino)benzenesulphonic acid is estimated to be 1.06, based on this value it can be estimated that 5-amino-2-(p-aminoanilino)benzenesulphonic acid is slightly irritating to skin. However, this irritation index is not considered high enough for classifying the chemical as a skin irritant.