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Diss Factsheets
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EC number: 629-770-1 | CAS number: 57968-71-5
- 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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- From 30 November 2015 to 01 December 2015
- 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
iSafeRat® HA-QSAR
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.5
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(OCC)C(O)C(O)C(=O)OCC
The water solubility of the substance predicted using the iSafeRat® solubility module was given as input : 1,41.10^6 mg/L
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QMRF
6. ADEQUACY OF THE RESULT
See attached QPRF - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)
- Deviations:
- not applicable
- Remarks:
- (QSAR model)
- Principles of method if other than guideline:
- The acute toxicity to aquatic invertebrates was determined using a validated QSAR for the Mode of Action in question, based on validated data derived from 48-hour EC50 tests on daphnia, for which the concentrations of the test item had been determined by chemical analyses over the test period. The QSAR is a simple linear regression of sub-cooled liquid solubility versus 48-h EC50 for daphnia and is valid within the applicability domain defined in the QMRF.
- GLP compliance:
- no
- Specific details on test material used for the study:
- No additional information
- Analytical monitoring:
- no
- Details on sampling:
- Not applicable
- Vehicle:
- no
- Details on test solutions:
- Not applicable
- Test organisms (species):
- Daphnia magna
- Details on test organisms:
- Not applicable
- Test type:
- other: QSAR
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Remarks on exposure duration:
- none
- Post exposure observation period:
- Not applicable
- Hardness:
- The QSAR is based on data from studies performed at acceptable hardness to ensure control survival.
- Test temperature:
- The temperatures varied from approximately 20 to 23 °C depending on the species used to construct the algorithm. This small difference is not expected to contribute to the variability of the EC50 values found in experimental data.
- pH:
- The QSAR is based on data from studies performed at acceptable pH between 6.0 - 9.0.
- Dissolved oxygen:
- The QSAR is based on data from studies performed at acceptable oxygen concentrations (generally >60%).
- Salinity:
- Not applicable.
- Nominal and measured concentrations:
- The QSAR is based on data from studies performed using measured concentrations or with acceptable stability.
- Details on test conditions:
- Not applicable
- Reference substance (positive control):
- no
- Remarks:
- QSAR model
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 368 mg/L
- Nominal / measured:
- meas. (not specified)
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Remarks on result:
- other: 95% CL: 139 - 972 mg/L
- Details on results:
- As per the iSafeRat® cascade approach (discussed in the iSafeRat® QMRF for the holistic approach, version 1.5), the subcooled liquid water solubility of a substance is strongly correlated to the ecotoxicity at different trophic levels. The toxicity to algae (72h-ErC50), which has been calculated as 81 mg/L using the predicted water solubility value (1.41.10^6 mg/L), was found to be conversative compared to the experimental study result of 369.3 mg/L. As all the endpoints within the holistic approach are interlinked, the predicted value of 368 mg/L for 48h-EC50 in daphnid is also expected to be conservative compared to the experimental result.
- Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- 95% CL: 139 - 972 mg/L
QSAR statistical parameters are given in the QMRF and the QPRF - Validity criteria fulfilled:
- yes
- Conclusions:
- The 48-h EC50 value based on mobility and measured concentrations was determined to be 368 mg/L with 95%-Confidence Limit between 139 and 972 mg/L.
- Executive summary:
A QSAR prediction was performed to assess the acute toxicity of the test substance to daphnid. This QSAR has been validated to be compliant with the OECD recommendations for QSAR modelling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following OECD Guideline 202. The criterion predicted was the EC50 (Median Effective Concentration), a statistically derived concentration which is expected to cause immobility in 50% of test animals within a period of 48 hours.
The immobility of the daphnids was determined using a validated QSAR for the Mode of Action in question (ester). The QSAR is based on validated data for a training set of 12 chemicals derived from 48-hour tests on daphnids, for which the concentrations of the test substance had been determined by chemical analyses over the test period. The water solubility of the substance given as input was predicted using the iSafeRat solubility module at 1,41.10^6 mg/L.
The 48-h EC50 value based on mobility and measured concentrations was determined to be 368 mg/L with 95%-Confidence Limit between 139 and 972 mg/L. The toxicity to algae (72h-ErC50), which has been calculated as 81 mg/L using the predicted water solubility value (1.41.10^6 mg/L), was found to be conversative compared to the experimental study result of 369.3 mg/L. As all the endpoints within the holistic approach are interlinked, the predicted value of 368 mg/L for 48h-EC50 in daphnid is also expected to be conservative compared to the experimental result.
Reference
No additional information
Description of key information
QSAR, iSafeRat holistic approach v1.5, key study, validity 2:
48h-EC50 (Daphnia magna) = 368 mg/L (95% CL: 139 - 972 mg/L).
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 368 mg/L
Additional information
To assess the short-term toxicity of the registered substance to aquatic invertebrates, one QSAR prediction is available.
The QSAR model (iSafeRat® holistic HA-QSAR v1.5), performed on the registered substance to assess the acute toxicity of the test substance to daphnid, has been validated to be compliant with the OECD recommendations for QSAR modelling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following OECD Guideline 202. The criterion predicted was the EC50 (Median Effective Concentration), a statistically derived concentration which is expected to cause immobility in 50% of test animals within a period of 48 hours. The immobility of the daphnids was determined using a validated QSAR for the Mode of Action in question (ester). The QSAR is based on validated data for a training set of 12 chemicals derived from 48-hour tests on daphnids, for which the concentrations of the test substance had been determined by chemical analyses over the test period. The water solubility of the substance given as input was predicted using the iSafeRat solubility module at 1,41.10^6 mg/L. The 48-h EC50 value based on mobility and measured concentrations was determined to be 368 mg/L with 95%-Confidence Limit between 139 and 972 mg/L.
In conclusion, as the same QSAR model was validated for the "toxicity to aquatic algae" endpoint with an experimental study and the results from this prediction was observed to be conservative compared to those obtained from the experimental study, this result can be used for the "short-term toxicity to aquatic invertebrates" endpoint. Therefore, the 48h-EC50 value on daphnid was considered to be 368 mg/L (95% CL: 139 - 972mg/L).
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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