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Toxicological information

Skin sensitisation

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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:
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

Reference
Name:
Unnamed
Type:
Constituent
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 group
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:
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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.