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Toxicological information

Genetic toxicity: in vitro

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Administrative data

Endpoint:
genetic toxicity in vitro, other
Remarks:
QSAR record
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
Remarks:
Data predicted by OECD Toolbox v4.1. OECD Toolbox uses a valid estimation method; the substance was found to fall in the applicability domain of this method and results are considered relevant for risk assessment
Justification for type of information:
1. SOFTWARE
QSAR Toolbox

2. MODEL (incl. version number)
QSAR Toolbox 4.1
Database version: 4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS#: 73019-09-7

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: gene mutation
see attachement

5. APPLICABILITY DOMAIN
The prediction is valid, even if the tool states that the substance in not in the applicability domain for log Kow. The log Kow is - incorrectly - calculated to be about 3. Due to the ionic properties in the structure, most tools are not able to calculate the log Kow in ionised substances. The correct log Kow of this substance is about -1.


6. ADEQUACY OF THE RESULT
see attachement

Data source

Reference
Reference Type:
other: Prediction of gene mutation
Title:
Unnamed
Year:
2018

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder

Results and discussion

Test results
Key result
Species / strain:
not specified
Metabolic activation:
with and without
Genotoxicity:
negative
Additional information on results:
Predicted endpoint: gene mutation, Gene mutation; No effect specified; No species specified; No duration specified; No guideline specified
Predicted value: Negative
Unit/scale: Gene mutation I
Data gap filling method: Read-across analysis
Remarks on result:
no mutagenic potential (based on QSAR/QSPR prediction)

Applicant's summary and conclusion

Conclusions:
Based on the QSAR prediction results, the test substance has no mutagenic properties
Executive summary:

Prediction summary

Predicted endpoint: Gene mutation; No effect specified; No species specified; No duration specified; No guideline specified

Predicted value: Negative

Unit/scale: Gene mutation I

Data gap filling method: Read-across analysis

Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value from the nearest 4 neighbours

Active descriptor: log Kow (calculated)

Data usage: All values

Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):

The prediction is based on 37 values, 31 of them (83.8%) equal to predicted value

Prediction confidence is measured by the p-value: 3.64E-10

Profiles used for grouping/subcategorization

OECD HPV Chemical Categories (primary grouping) - Alkyl Sulfates, Alkane Sulfonates and Olefin Sulfonates

Analogue(s) selection (OECD principle 3 - Applicability domain)

Database(s) used:

- Bacterial mutagenicity ISSSTY

- Genotoxicity OASIS

Category boundaries (applicability domain):

- Active descriptor(s) range:

- log Kow: from -1.65 to 1.69 - target chemical is out of domain

The tool states that the substance is not in the applicability domain for log Kow. The log Kow is - incorrectly - calculated to be about 2.87. Due to the ionic properties in the structure, most tools are not able to calculate the log Kow in ionised substances correctly. The correct log Kow of this substance is about -1. Hence, the substance is within the applicability domain for Log Kow.

- Response range:

- Gene mutation: from Negative to Positive

Profilers:

- OECD HPV Chemical Categories (primary grouping) - target chemical is in domain

Additional data pruning:

none

Manually eliminated data points:

none