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Diss Factsheets
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EC number: 266-549-5 | CAS number: 67024-46-8
- 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
Short-term toxicity to aquatic invertebrates
Administrative data
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- From 2018-01-29 to 2017-01-29
- Reliability:
- 1 (reliable without restriction)
- 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
- Remarks:
- QSAR value. The water solubility value given as input to the Ecotox module of the iSafeRat® Holistic HA-QSAR falls within the applicability domain of the model.
- Justification for type of information:
- 1. SOFTWARE
iSafeRat® HA-QSAR toolbox v2.4
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCC(CC)C(=O)OC(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)
- Deviations:
- not applicable
- Remarks:
- (QSAR model)
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EU Method C.2 (Acute Toxicity for Daphnia)
- Deviations:
- not applicable
- Remarks:
- (QSAR model)
- Principles of method if other than guideline:
- The immobility of the daphnids was determined using a validated QSAR model for the Mechanism of Action (MechoA) in question (MechoA 2.1, i.e. pronarcosis). The QSAR model is based on validated data for a training set of 41 chemicals derived from 48-hour test on daphnids, 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
Test material
- Reference substance name:
- Isopropyl 2-ethylhexanoate
- EC Number:
- 266-549-5
- EC Name:
- Isopropyl 2-ethylhexanoate
- Cas Number:
- 67024-46-8
- Molecular formula:
- C11H22O2
- IUPAC Name:
- isopropyl 2-ethylhexanoate
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- No additional information
Sampling and analysis
- Analytical monitoring:
- no
- Details on sampling:
- Not applicable
Test solutions
- Vehicle:
- no
- Details on test solutions:
- Not applicable
Test organisms
- Test organisms (species):
- Daphnia sp.
- Details on test organisms:
- Not applicable
Study design
- 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
Test conditions
- 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 (>60% of the air-saturation value throughout the duration of the test). In exceptional cases where studies with oxygen concentrations lower than 60% were used, all aspects of the study were thoroughly evaluated in order to satisfy the evaluator that the effects found were not due to reduced oxygen concentration (i.e. the study would correctly receive a Klimisch score of 2 under the REACH Regulation [REACH, 2006]).
- 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:
- Preferentially results from semi-static studies were used. However, substances tested using a static design were accepted (preferably accompanied by analytical measurements over the study period). For suspected volatile substances, only tests performed in closed vessels were accepted unless accompanying analytical monitoring proved such a design was not necessary.
- Reference substance (positive control):
- no
- Remarks:
- QSAR model
Results and discussion
Effect concentrations
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 6 mg/L
- Nominal / measured:
- meas. (not specified)
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Remarks on result:
- other: 95% CL: 5.1-7.0 mg/L
- Details on results:
- The water solubility value given as the input to the Ecotox module of the iSafeRat® Holistic HAQSAR falls within the descriptor domain of the model between a log water solubility (in log (mol/L)) of - 4.79 to 0.93.
- Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- 95% CL: 5.1-7.0 mg/L
QSAR statistical parameters are given in the QMRF and the QPRF.
Any other information on results incl. tables
No additional information
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The 48-h EC50 based on mobility was determined to be 6.0 mg/L with 95%-Confidence Limit between 5.1 and 7.0 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 Mecanism of Action in question, (MechoA 2.1, mono-/poly-esters whose hydrolysis products are narcotics
). The QSAR is based on validated data for a training set of 41 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 value given as the input to the Ecotox module of the iSafeRat® Holistic HA-QSAR falls within the descriptor domain of the model between a log water solubility (in log (mol/L)) of - 4.79 to 0.93.
The 48-h EC50 based on mobility was determined to be 6.0 mg/L with 95%-Confidence Limit between 5.1 and 7.0 mg/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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