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Toxicological information

Genetic toxicity: in vitro

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Administrative data

Endpoint:
genetic toxicity in vitro
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The prediction was performed by a valid QSAR model and appears to be reliable as the substance is included in the applicability domain of the model.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
publication
Title:
Mutagenicity model (CAESAR) (version 2.1.10)
Author:
Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research.
Bibliographic source:
VegaNIC v.1.0.6
Report date:
2013

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs R6, May 2008
Principles of method if other than guideline:
General model for estimating the mutagenicity.

Test material

Constituent 1
Chemical structure
Reference substance name:
Cyclohexanecarboxylic acid
EC Number:
202-711-3
EC Name:
Cyclohexanecarboxylic acid
Cas Number:
98-89-5
Molecular formula:
C7H12O2
IUPAC Name:
cyclohexanecarboxylic acid
Details on test material:
SMILE:OC(=O)C1CCCCC1
InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

Results and discussion

Test results
Genotoxicity:
negative
Additional information on results:
Model assessment:
the prediction is considered as reliable considering the following issues:

- similar compounds with known experimental value in the training set have been found;
- the similar molecules found in the training set have experimental values that agree with the predicted value;
- the accuracy of prediction for similar molecules found in the training set is good;
- all atom centered fragment of the compound have been found in the compounds of the training set;
-descriptors for this compound have values inside the descriptor range of the compounds of the training set;
- no structural alert, that could be associated with genotoxic effects, has been found in the structure of the molecule.

Details are provided in attachment on the section: "attached full study report".

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information):
negative

According to this prediction, the substance should not have genotoxic activity.

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