Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
in vitro gene mutation study in bacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Justification for type of information:
1. SOFTWARE

2. MODEL (incl. version number)

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Data source

Reference
Reference Type:
publication
Title:
QSAR Toolbox 4.2, 2018
Year:
2018
Bibliographic source:
The OECD QSAR Toolbox for Grouping chemicals into Categories, LMC, Bulgaria

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6

Test material

Constituent 1
Chemical structure
Reference substance name:
pyridine-3-sulfonyl chloride
EC Number:
688-270-1
Cas Number:
16133-25-8
Molecular formula:
C5H4ClNO2S
IUPAC Name:
pyridine-3-sulfonyl chloride
Specific details on test material used for the study:
SMILES: ClS(=O)(=O)c1cccnc1

Results and discussion

Remarks on result:
other: QSAR predicted

Any other information on results incl. tables

in vitro mutagenicity (Ames test) alerts by ISS, with Dissociation simulator: No alert found

Applicant's summary and conclusion