3,6,9,12-tetraoxotridecanol

Genetic toxicity: in vivo

Administrative data

Endpoint:

in vivo mammalian somatic cell study: cytogenicity / erythrocyte micronucleus

Type of information:

(Q)SAR

Adequacy of study:

supporting 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

Data source

Reference

Reference Type:

other: QSAR

Title:

Toxtree (Estimation of Toxic Hazard - a Decision Tree Approach) v. 2.6.6 Software for estimation of toxic hazard by applying a decision tree approach Ideaconsult Ltd

Author:

Ideaconsult

Year:

2016

Bibliographic source:

http://toxtree.sourceforge.net

Materials and methods

Principles of method if other than guideline:

QSAR method

Test material

Test material information

Constituent 1

Reference substance name:

3,6,9,12-tetraoxotridecanol

EC Number:

245-883-5

EC Name:

3,6,9,12-tetraoxotridecanol

Cas Number:

23783-42-8

Molecular formula:

C9H20O5

IUPAC Name:

2,5,8,11-tetraoxatridecan-13-ol

Specific details on test material used for the study:

COCCOCCOCCOCCO

Results and discussion

Test results

Remarks on result:

other: Structural alert for .H-acceptor-path3-H-acceptor.

Any other information on results incl. tables

Structural alerts:

 QSA1.Acyl halides No   COCCOCCOCCOCCO
 QSA2.Alkyl (C5) or benzyl ester of sulphonic or phosphonic acid No   COCCOCCOCCOCCO
 QSA3.N-methylol derivatives No   COCCOCCOCCOCCO
 QSA4.Monohaloalkene No   COCCOCCOCCOCCO
 QSA5.S or N mustard No   COCCOCCOCCOCCO
 QSA6.Propiolactones and propiosultones No   COCCOCCOCCOCCO
 QSA7.Epoxides and aziridines No   COCCOCCOCCOCCO
 QSA8.Aliphatic halogens No   COCCOCCOCCOCCO
 QSA9.Alkyl nitrite No   COCCOCCOCCOCCO
 QSA10.α,β unsaturated carbonyls No   COCCOCCOCCOCCO
 QSA11.Simple aldehyde No   COCCOCCOCCOCCO
 QSA12.Quinones No   COCCOCCOCCOCCO
 QSA13.Hydrazine No   COCCOCCOCCOCCO
 QSA14.Aliphatic azo and azoxy No   COCCOCCOCCOCCO
 QSA15.Isocyanate and isothiocyanate groups No   COCCOCCOCCOCCO
 QSA16.Alkyl carbamate and thiocarbamate No   COCCOCCOCCOCCO
 QSA18.Polycyclic Aromatic Hydrocarbons No   COCCOCCOCCOCCO
 QSA19.Heterocyclic Polycyclic Aromatic Hydrocarbons No   COCCOCCOCCOCCO
 QSA21.Alkyl and aryl N-nitroso groups No   COCCOCCOCCOCCO
 QSA22.Azide and triazene groups No   COCCOCCOCCOCCO
 QSA23.Aliphatic N-nitro No   COCCOCCOCCOCCO
 QSA24.α,β unsaturated alkoxy No   COCCOCCOCCOCCO
 QSA25.Aromatic nitroso group No   COCCOCCOCCOCCO
 QSA26.Aromatic ring N-oxide No   COCCOCCOCCOCCO
 QSA27.Nitro aromatic No   COCCOCCOCCOCCO
 QSA28.Primary aromatic amine, hydroxyl amine and its derived esters (with restrictions) No   COCCOCCOCCOCCO
 QSA28bis.Aromatic mono- and dialkylamine No   COCCOCCOCCOCCO
 QSA28ter.Aromatic N-acyl amine No   COCCOCCOCCOCCO
 QSA29.Aromatic diazo No   COCCOCCOCCOCCO
 QSA30.Coumarins and Furocoumarins No   COCCOCCOCCOCCO
 QSA32.1,3-dialkoxy-benzene No   COCCOCCOCCOCCO
 QSA33.1-phenoxy-benzene No   COCCOCCOCCOCCO
 QSA34.H-acceptor-path3-H-acceptor Yes   COCCOCCOCCOCCO
 QSA35.Oxolane No   COCCOCCOCCOCCO
 QSA36.Carbodiimides No   COCCOCCOCCOCCO
 QAny alert?.At least one alert fired? Yes Class At least one positive structural alerts for the micronucleus assay (Class I)COCCOCCOCCOCCO

Applicant's summary and conclusion

Executive summary:

A valid QSAR model based on the Toxtree ISS rulebase of alerts for the in vitro mouse micronucleus assay predicted that

the substance had an alert for QSA34 for H-acceptor-path3-H-acceptor, otherwise there were no other alerts triggered.

It should be noted that all other glycol ethers with the structure R[OCC]xO, where R is any alkyl chain from methyl upwards and x is any integer from 1 upwards , produces identical results from this QSAR. Clearly, based on the negative in vivo experimental data, this is a false positive.