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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Key value for chemical safety assessment

Genetic toxicity in vitro

Description of key information

The substance is negative for mutagenicity in vitro in an Ames test and in a Mouse Lymphoma Assay.


REACH Annex VIII requires performing “in vitro cytogenicity study in mammalian cells or in vitro micronucleus study”.  The study can be waived when “adequate data from an in vivo cytogenicity test are available”. For this substance an in vivo cytogenicity test is not available. However, available data from other peroxyesters (with varying alkyl and ester groups) tested in an in vivo cytogenicity studies show a negative result, irrespective of the positive outcome of the available in vitro studies. Furthermore, an evaluation of the peroxyesters was performed with the OECD toolbox. Based on profiling results for DNA binding and mutagenicity alerts, no cytogenicity is expected. Therefore, because in vivo data of all peroxyesters tested is negative and the fact that this is supported by the OECD toolbox assessment, read across to the available in vivo studies can be applied and consequently the in vitro cytogenicity testing can be waived for this substance. Further studies with this substance are scientifically unjustified. For further details see below.


 

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (negative)

Genetic toxicity in vivo

Description of key information

The substance is negative for mutagenicity in vitro in an Ames test and in a Mouse Lymphoma Assay. Therefore performing further in vivo mutagenicity studies with this substance is not required.

An in vivo study for cytogenicity is not available for the substance itself but weight of the evidence for similar substances, which are all negative in vivo, warrants the conclusion that this substance is also negative. Therefore performing further in vivo cytogenicity studies with this substance is scientifically unjustified. For further details see below.


Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (negative)

Additional information

Summary peroxyester CA in vitro and in vivo data:

Peroxyester

tert-butyl peroxy benzoate

tert-butyl peroxy-3,5,5-trimethyl-hexanoate

tert-butyl peroxy-2-ethyl hexanoate

tert-amyl peroxy-2-ethyl hexanoate

CAS

614-45-9

13122-18-4

3006-82-4

686-31-7

Smiles

CC(C)(C)OOC(=O)c1ccccc1

CC(CC(=O)OOC(C)(C)C)CC(C)(C)C

CCCCC(CC)C(=O)OOC(C)(C)C

CCCCC(CC)C(=O)OOC(C)(C)CC

Molecular formula

C11H14O3

C13H26O3

C12H24O3

C13H26O3

CA in vitro

Positive

Positive

w

w

CA in vivo

Negative

Negative

Negative

Negative

 

 

Peroxyester

tert-butyl peroxyneo decanoate

tert-butyl peroxy pivalate

tert-butyl peroxy diethylacetate

tert-amyl peroxyneo decanoate

CAS

26748-41-4

927-07-1

2550-33-6

68299-16-1

Smiles

CCC(C)(CCC(C)C)C(=O)OOC(C)(C)C

CC(C)(C)OOC(=O)C(C)(C)C

CCC(CC)C(=O)OOC(C)(C)C

CCC(C)(C)OOC(=O)CCCCCC(C)(C)C

Molecular formula

C14H28O3

C9H18O3

C10H20O3

C15H30O3

CA in vitro

w

w

w

w

CA in vivo

Negative

Negative

Negative*

Negative*

 

 

Peroxyester

tert-amyl peroxy pivalate

2,5-dimethyl-2,5-di(2-ethylhexanoyl peroxy)hexane

tert-butyl peroxy isobutyrate

tert-butyl peroxy acetate

CAS

29240-17-3

13052-09-0

109-13-7

107-71-1

Smiles

CCC(C)(C)OOC(=O)C(C)(C)C

CCCCC(CC)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(CC)CCCC

CC(C)C(=O)OOC(C)(C)C

CC(=O)OOC(C)(C)C

Molecular formula

C10H20O3

C24H46O6

C8H16O3

C6H12O3

CA in vitro

w

w

positive

w

CA in vivo

Negative

Negative

Negative

Negative

  w = waived due to availability in vivo data

* = robust study summary not available

 

QSAR results:

CAS Number

All peroxyesters

SMILES

All peroxyesters

Molecular Formula

All peroxyesters

Predefined substance type

Mono constituent

CAS Smiles relation

High

DNA alerts for AMES by OASIS

No alert found

DNA alerts for CA and MNT by OASIS

No alert found

DNA binding by OASIS

Radical;Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA;Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds

DNA binding by OECD

No alert found

Protein binding alerts for Chromosomal aberration by OASIS

No alert found

Protein binding by OASIS

Radical reactions;Radical reactions >> Free radical formation;Radical reactions >> Free radical formation >> Organic peroxy compounds

in vitro mutagenicity (Ames test) alerts by ISS

No alert found

in vivo mutagenicity (Micronucleus) alerts by ISS

H-acceptor-path3-H-acceptor

Mutagenicity (Ames test) model (CAESAR) 2.1.13 ) VEGA

NON-Mutagenic

Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7 VEGA

NON-Mutagenic

Mutagenicity (Ames test) model (ISS) 1.0.2 VEGA

NON-Mutagenic (outside domain model)

Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0 VEGA

NON-Mutagenic (could be outside domain model)

Justification for classification or non-classification

Available data shows a negative outcome for genotoxicity based on these results, the substance does not need classification for genetic toxicity.