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Toxicological information

Genetic toxicity: in vitro

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Administrative data

Endpoint:
in vitro gene mutation study in bacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
- Calculation based on DEREK Nexus and SARAH Nexus by Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Leeds, LS11 5PS.
2. MODELs (incl. version number)
- DEREK Nexus v6.0.0
- SARAH Nexus v3.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- see "Attached justification"
5. APPLICABILITY DOMAIN
- see “Attached justification”
6. ADEQUACY OF THE RESULT
A fully valid in silico prediction for the endpoint "bacterial reverse mutation assay" for the main component L-Alanyl-L-tyrosine was obtained.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2019
Report Date:
2019

Materials and methods

Principles of method if other than guideline:
The software tools DEREK Nexus (version 6.0.0) and SARAH Nexus (version 3.0.0) (Lhasa Limited) were applied.
GLP compliance:
no
Type of assay:
bacterial reverse mutation assay

Test material

Reference
Name:
Unnamed
Type:
Constituent

Method

Details on test system and experimental conditions:
The mutagenic potential of the lead structure L-Alanyl-L-tyrosine is tested using the software tool DEREK Nexus and SARAH Nexus (Lhasa Limited). The method used is the ICH M7 module.

Results and discussion

Test results
Key result
Species / strain:
other: QSAR
Genotoxicity:
negative
Additional information on results:
DEREK Nexus: The query structure does not match any structural alerts or examples for (bacterial in vitro) mutagenicity in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be inactive in the bacterial in vitro (Ames) mutagenicity test.
SARAH Nexus: The compound is predicted to be negative with 25% confidence for the 'Mutagenicity in vitro' endpoint in the model: 'Sarah Model - 2.0'. Supporting hypotheses containing similar examples from the training set have been found.
Remarks on result:
no mutagenic potential (based on QSAR/QSPR prediction)

Applicant's summary and conclusion

Conclusions:
Negative prediction outcomes for the lead structure L-Alanyl-L-tyrosine have been received using the software tool DEREK Nexus and SARAH Nexus (Lhasa Limited). Therefore, the mutagenic potential of the Reaction mass of L-Alanyl-L-tyrosine hydrochloride and potassium chloride is considered unlikely.