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EC number: 846-828-3 | CAS number: 1872341-39-3
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
The mutagenic potential of the test substance has been evaluated in a weight of evidence approach using three different tools for QSAR prediction, namely OASIS TIMES, Derek Nexus, and CASE Ultra. The outcome for bacterial reverse mutagenicity was negative in all models.
Link to relevant study records
- Endpoint:
- genetic toxicity in vitro, other
- Remarks:
- calculation
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Study period:
- Sep 2018
- 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
: CASE Ultra v1.6.2.3
2. MODEL: GT_EXPERT 1.6.0.2.11461.500 Expert Rules for Bacterial Mutagenicity
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CC(C)C(C)[n]1ncc(C(O)=O)c1C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Bacterial Mutagenicity
5. APPLICABILITY DOMAIN
- Other considerations (as appropriate): Overall negative outcome because no alerts were identified in the test chemical and all the unknown fragments (fragments not covered by the training set of models) were dismissed. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- May / July 2008
- GLP compliance:
- no
- Type of assay:
- bacterial reverse mutation assay
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Overall negative outcome because no alerts were identified in the test chemical and all the unknown fragments (fragments not covered by the training set of models) were dismissed.
- Endpoint:
- genetic toxicity in vitro, other
- Remarks:
- calculation
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Study period:
- Sep 2018
- 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
: Derek Nexus 6.0.1, Nexus 2.2.1
2. MODEL: Mutagenicity in vitro in bacterium (from KB: Derek KB 2018 1.1)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : CC(C)C(C)n1ncc(C(=O)O)c1C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Mutagenicity in vitro in bacterium
5. APPLICABILITY DOMAIN
- Other considerations (as appropriate): No misclassified or unclassified features - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- May / July 2008
- GLP compliance:
- no
- Type of assay:
- bacterial reverse mutation assay
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- The query structure does not match any structural alerts or examples for (bacterial in vitro) mutagenicity in Derek. Additionally, the query structure does not contain any unclassified or misclassified featues and is consequently predicted to be inactive in the bacterial in vitro (Ames) mutagenicity test.
- Endpoint:
- genetic toxicity in vitro, other
- Remarks:
- calculation
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
: OASIS TIMES v2.27.19.13
2. MODEL: Ames mutagenicity S9 activated v.12.12
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : CC(C)C(C)N1C(C)=C(C(O)=O)C=N1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Bacterial Reverse Mutation Test
- Unambiguous algorithm: Ames mutagenicity S9 activated
- Defined domain of applicability: The LMC stepwise approach was used to define the applicability domain. It contains two layers: General properties requirements (log Kow, MW) and Structural domain (Atom Centered Fragments (ACFs)).
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Sensitivity = (predicted positive / observed positive) = 79 %
Specificity = (predicted negative / observed negative) = 82 %
Concordance = (correct predicted positive and negative chemicals in respect to all training set chemicals) = 81 %
- Mechanistic interpretation: The chemical fulfils the general properties requirements.
5. APPLICABILITY DOMAIN
- Structural and mechanistic domains:
Parameter domain: The chemical fulfills the general properties requirements.
Structural fragments domain: The chemical is out of the interpolation structural space (fragments in correctly predicted training chemicals: 42.86 %; fragnments in non-correctly predicted training chemicals: 0.00 %; fragments not present in the training chemicals: 57.14 %)
- Similarity with analogues in the training set: no structural analogues in the training set reported - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- May / July 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version:
OASIS TIMES v2.27.19.13
- Model(s) used: Ames mutagenicity S9 activated (v.12.12)
- Model description: see field 'Justification for non-standard information'
- Justification of QSAR prediction: see field 'Justification for type of information' - GLP compliance:
- no
- Target gene:
- his
- Species / strain / cell type:
- S. typhimurium, other: no further specification
- Metabolic activation:
- with
- Metabolic activation system:
- S9 mix
- Species / strain:
- S. typhimurium, other: no further specification
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not determined
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Based on the OASIS TIMES prediction the test substance is not considered to be mutagenic.
Referenceopen allclose all
Table 1: Prediction Summary of Individual Models
Model |
Outcome |
Positive Alerts |
Deactivating Features |
Unknown Fragments |
GT1_AT_ECOLI 1.6.0.0.1199.500 E.coli/Salmonella TA 102 (A-T-Base Pair Mutation) |
Out of Domain |
0 |
0 |
1 |
GT1_A7B 1.6.0.0.3979.450 Salmonella t 7-strains (RCA) |
Negative |
0 |
0 |
0 |
GT_EXPERT 1.6.0.2.11461.500 Expert Rules for Bacterial Mutagenicity |
Negative |
0 |
0 |
0 |
The query structure does not match any structural alerts or examples for (bacterial in vitro) mutagenicity in Derek. Additionally, the query structure does not contain any unclassified or misclassified featues and is consequently predicted to be inactive in the bacterial in vitro (Ames) mutagenicity test.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
OASIS TIMES
The chemical fulfills the general properties requirements for the parametric domain but it is out of the interpolation structural space (fragments in correctly predicted training chemicals: 42.86 %; fragnments in non-correctly predicted training chemicals: 0.00 %; fragments not present in the training chemicals: 57.14 %). However, the substance was predicted to be negative in the model for bacterial reverse mutation potential with metabolic activation.
Derek Nexus
The query structure does not match any structural alerts or examples for (bacterial in vitro) mutagenicity in Derek. Additionally, the query structure does not contain any unclassified or misclassified featues and is consequently predicted to be inactive in the bacterial in vitro (Ames) mutagenicity test.
CASE Ultra
Overall negative outcome because no alerts were identified in the test chemical and all the unknown fragments (fragments not covered by the training set of models) were dismissed.
Justification for classification or non-classification
Classification, Labelling, and Packaging Regulation (EC) No. 1272/2008
The available QSAR predictions are reliable and suitable for classification purposes under Regulation 1272/2008. No adverse outcome for Ames mutagenicity were predicted. As a result, the substance is not considered to be classified for mutagenicity under Regulation (EC) No. 1272/2008, as amended for the thirteenth time in Regulation (EC) No. 2018/1480.
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