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Toxicological information

Genetic toxicity: in vitro

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Administrative data

Endpoint:
genetic toxicity in vitro, other
Remarks:
calculation
Type of information:
(Q)SAR
Adequacy of study:
other information
Study period:
Sep 2018
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 : CASE Ultra v1.6.2.3

2. MODEL: GT_EXPERT 1.6.0.2.11461.500 Expert Rules for Bacterial Mutagenicity

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CC(C)C(C)[n]1ncc(C(O)=O)c1C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Bacterial Mutagenicity

5. APPLICABILITY DOMAIN
- Other considerations (as appropriate): Overall negative outcome because no alerts were identified in the test chemical and all the unknown fragments (fragments not covered by the training set of models) were dismissed.

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2018

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Version / remarks:
May / July 2008
GLP compliance:
no
Type of assay:
bacterial reverse mutation assay

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Remarks on result:
no mutagenic potential (based on QSAR/QSPR prediction)

Any other information on results incl. tables

Table 1: Prediction Summary of Individual Models

Model

Outcome

Positive Alerts

Deactivating Features

Unknown Fragments

GT1_AT_ECOLI

1.6.0.0.1199.500

E.coli/Salmonella TA 102 (A-T-Base Pair Mutation)

Out of Domain

0

0

1

GT1_A7B

1.6.0.0.3979.450

Salmonella t 7-strains (RCA)

Negative

0

0

0

GT_EXPERT

1.6.0.2.11461.500

Expert Rules for Bacterial Mutagenicity

Negative

0

0

0

Applicant's summary and conclusion

Conclusions:
Overall negative outcome because no alerts were identified in the test chemical and all the unknown fragments (fragments not covered by the training set of models) were dismissed.