Registration Dossier

Administrative data

Description of key information

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records
Reference
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
Reference:
Composition 0
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 information:
Composition 1
Species:
human
Sex:
not specified
Route:
other: no data
Vehicle:
no data
Route:
other: no data
Vehicle:
no data
Reading:
1st reading
Group:
test group
Clinical observations:
weakly sensitizing
Remarks on result:
other: Reading: 1st reading. Group: test group. Clinical observations: weakly sensitizing.





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

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.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not sensitising)
Additional information:

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.

Migrated from Short description of key information:

The substance phthalylsulfathiazole was observed to be weakly sensitizing to human skin

Justification for selection of skin sensitisation endpoint:

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

Justification for classification or non-classification

The substance,pthalylsulfathiazole will not qualify for classification in sensitising category.