Phthalylsulfathiazole

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 85-73-4

Author:

Sustainability Support Services (Europe) AB

Year:

2012

Bibliographic source:

QSAR Toolbox version 2.3

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 2.3.

GLP compliance:

no

Type of study:

Draize test

Test material

Test material information

Constituent 1

Reference substance name:

Phthalylsulfathiazole

EC Number:

201-627-4

EC Name:

Phthalylsulfathiazole

Cas Number:

85-73-4

Molecular formula:

C17H13N3O5S2

IUPAC Name:

2-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid

Test material form:

other: Amorphous

Details on test material:

- Name of test material : phthalylsulfathiazole
- Molecular formula : C17H13N3O5S2
- Substance type: Organic
- Physical state: Solid

In vivo test system

Test animals

Species:

human

Sex:

not specified

Study design: in vivo (non-LLNA)

Induction

Route:

other: no data

Vehicle:

no data

Challenge

Route:

other: no data

Vehicle:

no data

Results and discussion

In vivo (non-LLNA)

Results

Reading:

1st reading

Group:

test chemical

Clinical observations:

weakly sensitizing

Remarks on result:

other: Reading: 1st reading. Group: test group. Clinical observations: weakly sensitizing.

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 "c" ) and ("d" and ( not "e") ) ) and ("f" and "g" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(O)c1c(C(=O)Nc2ccc(S(=O)(=O)NC3=NC=CS3)cc2)cccc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: C(=O)(O)c1c(C(=O)Nc2ccc(S(=O)(=O)NC3=NC=CS3)cc2)cccc1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aromatic amines OR Esters of organic sulfonic or sulfuric esters OR Ketones OR Phenols OR Quaternary organic ammonium compounds OR Sulfonic acids or their salts by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.1

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.64

Applicant's summary and conclusion

Interpretation of results:

other: weakly sensitizing

Remarks:

Criteria used for interpretation of results: EU

Conclusions:

According to the quantitative structure activity relationship model prediction, phthalylsulfathiazole was predicted as weakly sensitizing to human skin

Executive summary:

According to the quantitative structure activity relationship model prediction, phthalylsulfathiazole was predicted as weakly sensitizing to human skin and so will not qualify for classification in sensitising category.

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