Registration Dossier

Administrative data

Endpoint:
genetic toxicity in vivo
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
other:

Data source

Materials and methods

Results and discussion

Any other information on results incl. tables

QSAR PREDICTIONS on the genotoxic potential of CAS 22288-43-3

Summary:

Five QSAR softwares were used to evaluate the potential genotoxicity of 1,1,3,3-tetramethylbutyl peroxy-2-ethylhexanoate (CAS # 22288-43-3).

 

In general, the predictions for Ames test are consistently negative. The OECD QSAR Toolbox suggests that a mechanistic basis for mutagenicity (mammalian and bacterial) is lacking.

QSAR predictions on carcinogenicity are also provided, as ultimately, this endpoint is of interest. This is a more complex endpoint the weight of the evidence suggest a negative outcome.

 

Kim Doornebosch

Toxicologist, AkzoNobel Specialty Chemicals

March 6, 2018

CAS

22288-43-3

EC name

1,1,3,3-tetramethylbutyl peroxy-2-ethylhexanoate

Molecular weight

272.4

SMILES

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

Molecular formula

C16H32O3

Structure

QSAR profile

OECD Toolbox

 

Carcinogenicity (genotox & nongenotox) alerts by ISS

No alert found

DNA alerts by AMES by OASIS v. 1.4

No alert found

DNA alerts by CA and MNT by OASIS v. 1.1

No alert found

In vitro mutagenicity (Ames Test) alerts by ISS

No alert found

In vivo mutagenicity (micronucleus) alerts by ISS

H-acceptor-path3-H-acceptor.A potential Hydrogen bond acceptor.

Protein binding alerts for chromosomal aberration by OASIS v. 1.2

No alert found

QSAR profile

ACD/Tox Suite

 

Ames test

Probability of positive Ames test = 0.040

Reliability: Borderline (Reliability Index= 0.5)

Genotoxicity hazards

No hazardous fragments have been bound

TOPKAT

 

Weight of Evidence Rodent carcinogenicity

Non-carcinogen

Ames mutagenicity

Non-mutagen

DEREK NEXUS

 

Mutagenicity in vitro

Bacterium – inactive.Contains misclassified features, slightly lower confidence 

Carcinogenicitybacterium

Impossible. Alert: oxidising agent.

Carcinogenicitymammal

Plausible. Alert: oxidising agent.

VEGA

 

Mutagenicity (Ames test)CONSENSUSmodel (v. 1.0.2) [Based on 4 separate models]

Non-mutagenic 

Carcinogenicity model (ISS) (v. 1.0.2)

Carcinogen (low reliability)

Carcinogenicity model (IRFMN/Antares) (v. 1.0.0)

Non-Carcinogen (low reliability)

Carcinogenicity model (IRFMN/ISSCAN-CGX) (v. 1.0.0)

Non-Carcinogen (low reliability)

Carcinogenicity model (CAESAR) (v. 2.1.9)

Non-Carcinogen (low reliability)

 

Applicant's summary and conclusion