4-aminobenzene-1,3-disulphonic acid

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in vivo (non-LLNA)

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 "Skin Sensitisation" read across evaluation for 137-51-9

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR Toolbox version 2.3

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 406 (Skin Sensitisation)

GLP compliance:

no

Type of study:

guinea pig maximisation test

Test material

Test material information

Constituent 1

Reference substance name:

4-aminobenzene-1,3-disulphonic acid

EC Number:

205-299-3

EC Name:

4-aminobenzene-1,3-disulphonic acid

Cas Number:

137-51-9

Molecular formula:

C6H7NO6S2

IUPAC Name:

4-aminobenzene-1,3-disulfonic acid

Details on test material:

- Name of test material (as cited in study report): 4-aminobenzene-1,3-disulphonic acid
- Substance type: Organic
- Physical state: solid

In vivo test system

Test animals

Species:

human

Sex:

male/female

Study design: in vivo (non-LLNA)

Induction

Route:

other: no data

Vehicle:

no data

Challenge

Route:

other: no data

Vehicle:

no data

Positive control substance(s):

not specified

Results and discussion

In vivo (non-LLNA)

Results

Reading:

1st reading

Group:

test chemical

Clinical observations:

Not sensitising to skin of human

Remarks on result:

other: Reading: 1st reading. Group: test group. Clinical observations: Not sensitising to skin of human.

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode 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 "h" ) and ("i" and "j" ) )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aromatic amines OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Radical mechanism by ROS formation OR Mechanistic Domain: Radical OR Mechanistic Domain: SN1 OR Mechanistic Domain: SNAr OR Monohaloarenes with Electron-Withdrawing Substituents OR Nitro compounds by DNA binding by OASIS

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Activated alkyl or aryl esters OR Diarylesters OR MA: Ester aminolysis or thiolysis OR Mechanistic Domain: Acylation by Protein binding by OASIS

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Similarity boundary:Target: c1(N)c(S(=O)(=O)O)cc(S(=O)(=O)O)cc1
Threshold=100%,
Dice(Atom pairs)

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -5.88

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.0744

Applicant's summary and conclusion

Interpretation of results:

not sensitising

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

According to the quantitative structure activity relationship model prediction, 4-aminobenzene-1,3-disulphonic acid was predicted as not being sensitizing to male and female human skin by Guinea pig maximisation test.

Executive summary:

According to the quantitative structure activity relationship model prediction, 4-aminobenzene-1,3-disulphonic acid was predicted as not being sensitizing to male and female human skin by Guinea pig maximisation test.