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EC number: 606-541-4 | CAS number: 2037-95-8
Genetic toxicity: in vivo
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:
- 2 008
- 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:
- 2 010
- Bibliographic source:
- Mutagenesis 25, 335-341.
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Test material
- Reference substance name:
- 1,3-benzoxazine-2,4-dione
- Cas Number:
- 2037-95-8
- IUPAC Name:
- 1,3-benzoxazine-2,4-dione
Constituent 1
- 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.
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