Registration Dossier

Administrative data

Endpoint:
in vivo mammalian somatic cell study: gene mutation
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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
TOXTREE v2.6.13

2. MODEL (incl. version number)
Decision tree: Carcinogenicity (genotox and nongenotox) and mutagenecity rulebase by ISS

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C1Oc2ccccc2(C(=O)N1)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
See QMRF

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The applicability domain of each alert is defined by its modulating factors.
- Descriptor domain:
Not applicable as the QSAR is based on structural alerts.
- Structural and mechanistic domains:
None of the structural domains included in the training dataset have been found in the test substance (CH02586).
- Similarity with analogues in the training set:
Not provided.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Data source

Referenceopen allclose all

Reference Type:
publication
Title:
The Benigni / Bossa rulebase for mutagenicity and carcinogenicity – a module of ToxTree.
Author:
Benigni R, Bossa C, Jeliazkova N, Netzeva TI and Worth AP
Year:
2008
Bibliographic source:
Rapporto tecnico EUR 23241 EN, JRC 43517. Luxembourg: Office for Official Publications of the European Communities. - Scientific and Technical Research Series; ISSN 1018-5593. http://ecb.jrc.ec.europa.eu/documents/QSAR/EUR_23241_EN.pdf
Reference Type:
publication
Title:
Structural analysis and predictive value of the rodent in vivo micronucleus assay results.
Author:
Benigni R, Bossa C & Worth AP
Year:
2010
Bibliographic source:
Mutagenesis 25, 335-341.

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Test material

Reference
Name:
Unnamed
Type:
Constituent
Specific details on test material used for the study:
SMILES: O=C1Oc2ccccc2(C(=O)N1)

Results and discussion

Test results
Remarks on result:
other: QSAR prediction: negative for genotoxic and nongenotoxic carcinogenicity

Any other information on results incl. tables

QSA1_gen.Acyl halides No   O=C1Oc2ccccc2(C(=O)N1)
 QSA2_gen.Alkyl (C5) or benzyl ester of sulphonic or phosphonic acid No   O=C1Oc2ccccc2(C(=O)N1)
 QSA3_gen.N-methylol derivatives No   O=C1Oc2ccccc2(C(=O)N1)
 QSA4_gen.Monohaloalkene No   O=C1Oc2ccccc2(C(=O)N1)
 QSA5_gen.S or N mustard No   O=C1Oc2ccccc2(C(=O)N1)
 QSA6_gen.Propiolactones and propiosultones No   O=C1Oc2ccccc2(C(=O)N1)
 QSA7_gen.Epoxides and aziridines No   O=C1Oc2ccccc2(C(=O)N1)
 QSA8_gen.Aliphatic halogens No   O=C1Oc2ccccc2(C(=O)N1)
 QSA9_gen.Alkyl nitrite No   O=C1Oc2ccccc2(C(=O)N1)
 QSA11_gen.Simple aldehyde No   O=C1Oc2ccccc2(C(=O)N1)
 QSA12_gen.Quinones No   O=C1Oc2ccccc2(C(=O)N1)
 QSA13_gen.Hydrazine No   O=C1Oc2ccccc2(C(=O)N1)
 QSA14_gen.Aliphatic azo and azoxy No   O=C1Oc2ccccc2(C(=O)N1)
 QSA15_gen.Isocyanate and isothiocyanate groups No   O=C1Oc2ccccc2(C(=O)N1)
 QSA16_gen.Alkyl carbamate and thiocarbamate No   O=C1Oc2ccccc2(C(=O)N1)
 QSA18_gen.Polycyclic Aromatic Hydrocarbons No   O=C1Oc2ccccc2(C(=O)N1)
 QSA19_gen.Heterocyclic Polycyclic Aromatic Hydrocarbons No   O=C1Oc2ccccc2(C(=O)N1)
 QSA21_gen.Alkyl and aryl N-nitroso groups No   O=C1Oc2ccccc2(C(=O)N1)
 QSA22_gen.Azide and triazene groups No   O=C1Oc2ccccc2(C(=O)N1)
 QSA23_gen.Aliphatic N-nitro No   O=C1Oc2ccccc2(C(=O)N1)
 QSA24_gen.α,β unsaturated alkoxy No   O=C1Oc2ccccc2(C(=O)N1)
 QSA25_gen.Aromatic nitroso group No   O=C1Oc2ccccc2(C(=O)N1)
 QSA26_gen.Aromatic ring N-oxide No   O=C1Oc2ccccc2(C(=O)N1)
 QSA27_gen.Nitro aromatic No   O=C1Oc2ccccc2(C(=O)N1)
 QSA28_gen.Primary aromatic amine, hydroxyl amine and its derived esters (with restrictions) No   O=C1Oc2ccccc2(C(=O)N1)
 QSA28bis_gen.Aromatic mono- and dialkylamine No   O=C1Oc2ccccc2(C(=O)N1)
 QSA28ter_gen.Aromatic N-acyl amine No   O=C1Oc2ccccc2(C(=O)N1)
 QSA29_gen.Aromatic diazo No   O=C1Oc2ccccc2(C(=O)N1)
 QSA30_gen.Coumarins and Furocoumarins No   O=C1Oc2ccccc2(C(=O)N1)
 QSA37_gen.Pyrrolizidine Alkaloids No   O=C1Oc2ccccc2(C(=O)N1)
 QSA38_gen.Alkenylbenzenes No   O=C1Oc2ccccc2(C(=O)N1)
 QSA39_gen_and_nogen.Steroidal estrogens No   O=C1Oc2ccccc2(C(=O)N1)
 QGenotoxic alert?.At least one alert for genotoxic carcinogenicity fired? No Class Negative for genotoxic carcinogenicityO=C1Oc2ccccc2(C(=O)N1)
 QQSAR13 applicable?.α,β unsaturated aldehyde No   O=C1Oc2ccccc2(C(=O)N1)
 QSA10_gen.α,β unsaturated carbonyls No   O=C1Oc2ccccc2(C(=O)N1)
 QaN=Na.Aromatic diazo No   O=C1Oc2ccccc2(C(=O)N1)
 Qar-N=CH2.Derived aromatic amines No   O=C1Oc2ccccc2(C(=O)N1)
 QQSAR6,8 applicable?.Aromatic amine without sulfonic group on the same ring No   O=C1Oc2ccccc2(C(=O)N1)
 QSA17_nogen.Thiocarbonyl (Nongenotoxic carcinogens) No   O=C1Oc2ccccc2(C(=O)N1)
 QSA20_nogen.(Poly) Halogenated Cycloalkanes (Nongenotoxic carcinogens) No   O=C1Oc2ccccc2(C(=O)N1)
 QSA31a_nogen.Halogenated benzene (Nongenotoxic carcinogens) No   O=C1Oc2ccccc2(C(=O)N1)
 QSA31b_nogen.Halogenated PAH (naphthalenes, biphenyls, diphenyls) (Nongenotoxic carcinogens) No   O=C1Oc2ccccc2(C(=O)N1)
 QSA31c_nogen.Halogenated dibenzodioxins (Nongenotoxic carcinogens) No   O=C1Oc2ccccc2(C(=O)N1)
 QSA39_gen_and_nogen.Steroidal estrogens No   O=C1Oc2ccccc2(C(=O)N1)
 QSA40_nogen.substituted phenoxyacid No   O=C1Oc2ccccc2(C(=O)N1)
 QSA41_nogen.substituted n-alkylcarboxylic acids No   O=C1Oc2ccccc2(C(=O)N1)
 QSA42_nogen.phthalate diesters and monoesters No   O=C1Oc2ccccc2(C(=O)N1)
 QSA43_nogen.Perfluorooctanoic acid (PFOA) No   O=C1Oc2ccccc2(C(=O)N1)
 QSA44_nogen.Trichloro (or fluoro) ethylene and Tetrachloro (or fluoro) ethylene No   O=C1Oc2ccccc2(C(=O)N1)
 QSA45_nogen.indole-3-carbinol No   O=C1Oc2ccccc2(C(=O)N1)
 QSA46_nogen.pentachlorophenol No   O=C1Oc2ccccc2(C(=O)N1)
 QSA47_nogen.o-phenylphenol No   O=C1Oc2ccccc2(C(=O)N1)
 QSA48_nogen.quercetin-type flavonoids No   O=C1Oc2ccccc2(C(=O)N1)
 QSA49_nogen.imidazole and benzimidazole No   O=C1Oc2ccccc2(C(=O)N1)
 QSA50_nogen.dicarboximide No   O=C1Oc2ccccc2(C(=O)N1)
 QSA51_nogen.dimethylpyridine No   O=C1Oc2ccccc2(C(=O)N1)
 QSA52_nogen.Metals, oxidative stress No   O=C1Oc2ccccc2(C(=O)N1)
 QSA53_nogen.Benzensulfonic ethers No   O=C1Oc2ccccc2(C(=O)N1)
 QSA54_nogen.1,3-Benzodioxoles No   O=C1Oc2ccccc2(C(=O)N1)
 QSA55_nogen.Phenoxy herbicides No   O=C1Oc2ccccc2(C(=O)N1)
 QSA56_nogen.alkyl halides No   O=C1Oc2ccccc2(C(=O)N1)
 QNongenotoxic alert?.At least one alert for nongenotoxic carcinogenicity fired? No Class Negative for nongenotoxic carcinogenicityO=C1Oc2ccccc2(C(=O)N1)

Applicant's summary and conclusion

Conclusions:
Based on the TOXTREE predictions, the substance is not predicted to cause genotoxic or nongenotoxic carcinogenecity.