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EC number: 606-541-4 | CAS number: 2037-95-8
- 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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- 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
VEGA v1.1.4
2. MODEL (incl. version number)
Ready Biodegradability model (IRFMN) 1.0.9
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 attacged QMRF
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
Not applicable as the QSAR is based on structural alerts.
- Structural and mechanistic domains:
All atom entered fragments of the compound have been found in the compounds of the training dataset.
- Similarity with analogues in the training set:
Similarity Index = 0.831.
Explanation: only moderately similar compounds with known experimental value in the training set have been found. However, these do capture the estimated most important molecular structures for the ready biodegradability: the benzene ring bonded with a OC(=O)N1 fragment.
- Other considerations (as appropriate):
The concordance index for similar molecules is quite low (0.338). However, for the similar molecules where the predictions do not correspond with the experimental values, the predicted values are possible readily biodegradable instead of readily biodegradable. Because these predictions are close to experimental values and because the predicted value of the test compound is NON readily biodegradable, this was not considered an issue.
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Following this QSAR prediction, the test substance is considered as not readily biodegradable for any risk assessment of classificaiton purposes. - Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Specific details on test material used for the study:
- SMILES: O=C1Oc2ccccc2(C(=O)N1)
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Validity criteria fulfilled:
- yes
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- Using the VEGA Ready Biodegradation model (IRFMN) 1.0.9, CH02586 was predicted to be non readily biodegradable.
The substance falls within the applicability domain of the QSAR and the prediction is therefore regarded as reliable. - Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Reason / purpose for cross-reference:
- read-across source
- Parameter:
- % degradation (CO2 evolution)
- Remarks:
- %Defr. calculated as ratio between CO2 produced (cumulative) and ThCO2 of the test substance.
- Value:
- 18
- Sampling time:
- 28 d
- Details on results:
- Points of degradation plot (test substance):
0 % degradation after 2 d
5 % degradation after 5 d
7 % degradation after 7 d
8 % degradation after 9 d
12 % degradation after 14 d
12 % degradation after 19 d
14 % degradation after 23 d
14 % degradation after 27 d
16 % degradation after 29 d - Results with reference substance:
- Points of degradation plot (reference substance):
1 % degradation after 2 d
4 % degradation after 5 d
7 % degradation after 7 d
8 % degradation after 9 d
11 % degradation after 14 d
11 % degradation after 19 d
11 % degradation after 23 d
16 % degradation after 27 d
20 % degradation after 29 d - Validity criteria fulfilled:
- yes
- Interpretation of results:
- other: not readily biodegradable
- Conclusions:
- Read-across from a structurally similar substance was used to assess the ready biodegradability of CH02586.
Based on this, CH02586 should be considered not readily biodegradable. - Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
- Version / remarks:
- 1992
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.4-C (Determination of the "Ready" Biodegradability - Carbon Dioxide Evolution Test)
- Version / remarks:
- 1992
- GLP compliance:
- yes (incl. QA statement)
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge (adaptation not specified)
- Duration of test (contact time):
- 28 d
- Reference substance:
- other: Sodium acetate
- Parameter:
- % degradation (CO2 evolution)
- Remarks:
- %Defr. calculated as ratio between CO2 produced (cumulative) and ThCO2 of the test substance.
- Value:
- 18
- Sampling time:
- 28 d
- Details on results:
- Points of degradation plot (test substance):
0 % degradation after 2 d
5 % degradation after 5 d
7 % degradation after 7 d
8 % degradation after 9 d
12 % degradation after 14 d
12 % degradation after 19 d
14 % degradation after 23 d
14 % degradation after 27 d
16 % degradation after 29 d - Results with reference substance:
- Points of degradation plot (reference substance):
1 % degradation after 2 d
4 % degradation after 5 d
7 % degradation after 7 d
8 % degradation after 9 d
11 % degradation after 14 d
11 % degradation after 19 d
11 % degradation after 23 d
16 % degradation after 27 d
20 % degradation after 29 d - Validity criteria fulfilled:
- yes
- Interpretation of results:
- other: not readily biodegradable
Referenceopen allclose all
In the toxicological control the test substance was found not to inhibit microbial activity.
In the toxicological control the test substance was found not to inhibit microbial activity.
Description of key information
A similar chemical was tested and found to not readily biodegrade (OECD 301B). This conclusion for CH02586 was supported by a QSAR prediction with the Ready Biodegradability model IRFMN v1.0.9.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
- Type of water:
- freshwater
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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