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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
in vivo mammalian germ cell study: cytogenicity / chromosome aberration
Remarks:
Type of genotoxicity: chromosome aberration
Type of information:
(Q)SAR
Adequacy of study:
key study
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 limited documentation / justification
Justification for type of information:
Data is from OECD QSAR Toolbox version 3.4 and the supporting QMRF report has been attached

Data source

Reference
Reference Type:
other: Predicted data
Title:
[R]: negative; Estimation for chromosome aberration for CAS 106-29-6
Author:
Sustainability Support Services (Europe) AB
Year:
2017
Bibliographic source:
QSAR Toolbox version 3.4, 2017

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: Refer below principle
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.4, 2017
GLP compliance:
not specified
Type of assay:
chromosome aberration assay

Test material

Constituent 1
Chemical structure
Reference substance name:
Geranyl butyrate
EC Number:
203-381-3
EC Name:
Geranyl butyrate
Cas Number:
106-29-6
Molecular formula:
C14H24O2
IUPAC Name:
geranyl butyrate
Details on test material:
SMILES:CCCC(=O)OCC=C(C)CCC=C(C)C
Specific details on test material used for the study:
- Name of test material: Geranyl butyrate
- IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl butyrate
- Molecular formula: C14H24O2
- Molecular weight: 224.342 g/mol
- Smiles notation: C(=C\COC(CCC)=O)(\CC\C=C(\C)C)C
- Substance type: Organic

Test animals

Species:
mouse
Strain:
not specified
Details on species / strain selection:
No data
Sex:
male/female

Administration / exposure

Vehicle:
No data
Details on exposure:
No data
Duration of treatment / exposure:
No data
Frequency of treatment:
No data
Post exposure period:
No data
Doses / concentrations
Remarks:
No data
No. of animals per sex per dose:
No data
Control animals:
not specified
Positive control(s):
No data

Examinations

Tissues and cell types examined:
No data
Details of tissue and slide preparation:
No data
Evaluation criteria:
Prediction was done considering chromosomal abberation in mammalian cell lne used
Statistics:
No data

Results and discussion

Test results
Sex:
not specified
Genotoxicity:
negative
Toxicity:
not specified
Vehicle controls validity:
not specified
Negative controls validity:
not specified
Positive controls validity:
not specified
Remarks on result:
other: No mutagenic potential
Additional information on results:
No data

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "chromosome aberration"
Estimation method: Takes mode value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

(((("a" or "b" or "c" )  and ("d" and ( not "e") )  )  and ("f" and ( not "g") )  )  and ("h" and "i" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Chronic toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 Reaction at a sp3 carbon atom AND SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  by Protein binding by OASIS v1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Allyl esters (Hepatotoxicity) Rank A OR Phthalate esters (Testicular toxicity) Rank C by Repeated dose (HESS)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Slightly reactive (GSH) OR Slightly reactive (GSH) >> Methacrylates (MA) by Protein binding potency

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.112

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 7.69

Applicant's summary and conclusion

Conclusions:
Geranyl butyrate was predicted to not induce gene mutation in male and female mouse and hence, according to the prediction made, it is not likely to classify as a gene mutant in vivo.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for geranyl butyrate. The study assumed the use of male and female mouse. Geranyl butyrate was predicted to not induce gene mutation in male and female mouse and hence, according to the prediction made, it is not likely to classify as a gene mutant in vivo.

Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.