Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
skin sensitisation, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
-Leadscope
-SciQSAR

2. MODEL
-Leadscope Enterprise version 3.1.1-10
- SciQSAR version 3.1.00


3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

C(=O)(O)C1C(O)=NSC=1S

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

These above mentioned tools were selected according to the OECD Guidelines

-OECD guidelines for the testing chemicals N. 404,: Acute dermal Irritation/Corrosion

5. APPLICABILITY DOMAIN

- Leadscope:systematic sub-structural analysis using predefined structural features, 1 for positives 0 for negatives
-SciQSAR: categorical QSAR model made by use of parametric discriminant analysis to crate a linear discriminant function,0 (not accepted) to 1( fully accepted)

6. ADEQUACY OF THE RESULT

- Leadscope: positive in domain
-SciQSAR: positive in domain

From the evaluation of the results of each software, the target compound was predicted to be a SENSITIZER for the skin.






Data source

Reference
Reference Type:
other: in silico prediction
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: OECD Guideline s for the testing of chemicals n. 404: Acute dermal irrartation/corrosion
Deviations:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
sodium 5-mercapto-3-oxo-2,3-dihydro-1,2-thiazole-4-carboxylate
Cas Number:
475112-25-5
Molecular formula:
C4H2NO3S2Na
IUPAC Name:
sodium 5-mercapto-3-oxo-2,3-dihydro-1,2-thiazole-4-carboxylate

Results and discussion

In vitro / in chemico

Results
Parameter:
other: other
Remarks:
QSAR prediction. it is not an in vivo/in chemico study
Remarks on result:
other: other
Remarks:
QSAR prediction skin sensitiser

In vivo (non-LLNA)

Results
Reading:
other: QSAR prediction. it is not an in vivo study
Remarks on result:
other: other
Remarks:
QSAR prediction skin sensitiser

In vivo (LLNA)

Results
Parameter:
other:
Remarks:
QSAR prediction It's not an in vivo study
Remarks on result:
other: other
Remarks:
QSAR prediction skin sensitiser

Any other information on results incl. tables

This study was used to estimate "in silico" data to be used for the hazard assessment of the substance.

Endpoint:  Prediction call  Battery Result
  SKIN SENSITISATION Skin Sensitizer    POS_IN

Applicant's summary and conclusion

Interpretation of results:
Category 1 (skin sensitising) based on GHS criteria
Conclusions:
SKIN SENSITISER
Executive summary:

The skin sensitisation of the target compound was predicted employing two different in silico approaches:

SciQSAR and Leadscope.

These two softwares were employed in order to apply a weight of evidence approach to enhance the reliability of the prediction.

In the case of the target , both of the software predicted the compound as skin sensitiser, giving alert as positive and in their applicability domain.