4-aminotoluene-2-sulphonic 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: QSAR Toolbox 2.3.0.1132 prediction for "Primary Irritation Index" read across evaluation for 118-88-7

Author:

Sustainability Support Service (Europe) AB

Year:

2013

Bibliographic source:

QSAR Toolbox version 2.3

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 404 (Acute Dermal Irritation / Corrosion)

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

4-aminotoluene-2-sulphonic acid

EC Number:

204-282-8

EC Name:

4-aminotoluene-2-sulphonic acid

Cas Number:

118-88-7

Molecular formula:

C7H9NO3S

IUPAC Name:

5-amino-2-methylbenzene-1-sulfonic acid

Test material form:

other: solid

Details on test material:

Name of the test material: 4-aminotoluene-2-sulphonic acid
Molecular formula: C7H9NO3S
Molecular weight: 187.21
Physical state: Solid
Substance Type: Organic

Test animals

Species:

human

Test system

Type of coverage:

occlusive

Preparation of test site:

not specified

Vehicle:

not specified

Results and discussion

In vivo

Results

Irritation parameter:

primary dermal irritation index (PDII)

Basis:

mean

Score:

2

Reversibility:

no data

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Taking 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" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(C)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 OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acetates OR Activated halo-benzenes OR Allyl acetates and related chemicals OR Anhydrides OR MA: Direct Acting Schiff Base Formers OR MA: Direct Acylation Involving a Leaving group OR MA: Polarised Alkenes OR MA: SN2 reaction at sp3 carbon atom OR MA: SNAr OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Schiff Base Formers OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR Mono-carbonyls OR Polarised alkene - esters by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr OR Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.68

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.688

Applicant's summary and conclusion

Interpretation of results:

other: mild irritating

Remarks:

Criteria used for interpretation of results: EU

Conclusions:

By primary dermal irritation index (PDII) from QSAR, skin irritation score of 4-aminotoluene-2-sulphonic acid was estimated as 2 based on this score it is indicated that 4-aminotoluene-2-sulphonic acid is mild irritating to the skin of humans.

Executive summary:

By primary dermal irritation index (PDII) from QSAR, skin irritation score of 4-aminotoluene-2-sulphonic acid was estimated as 2 based on this score it is indicated that 4-aminotoluene-2-sulphonic acid is mild irritating to the skin of humans. Thus this end point value indicated that the substance will qualify as skin irritation in category level 2.

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