1,1,3,3-tetramethylbutyl peroxyneodecanoate

Endpoint summary

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.