3-Pyridinesulfonyl chloride

Genetic toxicity: in vitro

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

Test material information

Constituent 1

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