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Toxicological information

Genetic toxicity: in vivo

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Administrative data

Endpoint:
in vivo mammalian somatic cell study: cytogenicity / erythrocyte micronucleus
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

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

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Details on test material:
no data
Specific details on test material used for the study:
CCOCCOCCOCCO

Results and discussion

Test results
Remarks on result:
other: Structural alert for .H-acceptor-path3-H-acceptor.

Any other information on results incl. tables

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

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.