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Diss Factsheets
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EC number: 233-881-7 | CAS number: 10411-92-4
- 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 fish
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- From March 20th, 2020 to March 23rd, 2020
- 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
- Justification for type of information:
- 1. SOFTWARE
iSafeRat® HA-QSAR toolbox v2.5
2. MODEL (incl. version number)
iSafeRat® fishLC50 v1.9
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)O[C@@H]1CC[C@@H](CC1)C(C)(C)C
Input for the prediction: Subcooled Liquid Water Solubility (SLWS) of the test item. For liquids at 25°C, the SLWS is directly equal to the value of the Water Solubility of the test item. Water Solubility of the test item was predicted to be 4.16 mg/L or -4.678 in log10 (mol/L) at 25°C (KREATiS, 2020) using the measured log KOW value as the input. Log KOW of the test item was experimentally measured to be 4.8 at 25°C (Givaudan, 1996).
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 - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 203 (Fish, Acute Toxicity Test)
- Deviations:
- not applicable
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- The purpose of this QSAR model is to accurately predict the acute toxicity to fish as would be expected in a laboratory experiment following the OECD Guideline 203 and EC method C.1 for specific named modes of action. The model provides an in silico prediction for the 96-hour LC50 value that can effectively be used in place of an experimentally derived 96-hour LC50 value. The regression based method used to achieve this has been fully validated following the OECD (2004) recommendations.
- GLP compliance:
- no
- Remarks:
- QSAR model
- Specific details on test material used for the study:
- - log KOW = 4.8 (experimental study performed on a read-across substance, Givaudan, 1996)
- Water Solubility = 4.16 mg/L (KREATiS, 2020)
- Mechanism of action: MechoA 2.1: mono-/poly-esters whose hydrolysis products are narcotics (Bauer et al., 2018) - Analytical monitoring:
- no
- Details on sampling:
- not applicable
- Vehicle:
- no
- Details on test solutions:
- not applicable
- Test organisms (species):
- other: Danio rerio, Oncorhynchus mykiss, Lepomis macrochirus, Pimephales promelas, Oryzias latipes, Leuciscus idus
- Details on test organisms:
- No difference in terms of toxic mechanism of action between fish freshwater species is expected. Any observed differences may be attributed to lifestyle related parameters (e.g. relative differences in storage lipid content between species) and relative duration of study versus bodysize rather than to a specific toxic mechanism causing species differences.
- Test type:
- other: QSAR model
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 96 h
- Remarks on exposure duration:
- Only results from a test duration of 96 hours were included in the training set of the model.
- Post exposure observation period:
- None
- Hardness:
- The QSAR is based on data from studies performed at acceptable hardness to ensure control survival.
- Test temperature:
- The temperatures varied from approximately 14 to 25 °C depending on the fish species used to construct the algorithm. While it is recognized that this may contribute to some extent to the variability of the LC50 values found in experimental data, KREATiS has not observed a clear trend suggesting that normalization to temperature would necessarily improve the algorithm (say for trout as opposed to warm water species like fathead minnow for example) for monoconstituents.
- pH:
- Test results were taken from studies with measured pHs between 6.0 - 8.5.
- Dissolved oxygen:
- The QSAR is based on data from reliable studies performed at acceptable oxygen concentrations (generally >60%).
- Salinity:
- Not applicable
- Conductivity:
- No data
- Nominal and measured concentrations:
- Studies were used only where sufficient evidence was presented to determine that the stubstance was stable under test conditions (i.e. maintened within ± 20 % of the nominal) or, if not, the result was based on measured concentrations as geometric
mean. - Details on test conditions:
- A variety of test designs were accepted: Preferentially results from semi-static experiments with daily renewal of test solutions and the control or from flow-through tests were used. However, for stable, low volatility substances a static design was 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):
- not required
- Key result
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- 2.6 mg/L
- Nominal / measured:
- meas. (not specified)
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: 95%CL: 2.0 - 3.5 mg/L
- Details on results:
- The test item falls within the applicability domain of the model and can therefore be considered a reliably prediction for acute toxicity (96h-LC50) to fish. Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling.
The 96h-LC50 of the test item to fish was predicted as 2.6 mg/L. - Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- 95% confidence interval (α = 0.05): 2.0 - 3.5 mg/L.
QSAR statistical parameters are given in the QMRF and the QPRF - Sublethal observations / clinical signs:
Analysis of the Applicability Domain
Descriptor domain:
The Subcooled Liquid Water Solubility value (4.16 mg/L or -4.678 in log (mol/L)) given as the input to the iSafeRat® fishLC50 model falls within the descriptor domain of the model between a Subcooled Liquid Water Solubility of -4.79 to 1.69 in log10 (mol/L).
Structural fragment domain:
All chemical groups within the molecular structure are taken into account by the model.
Mechanistic domain:
Currently, the ecotoxicity module of the iSafeRat® Holistic HA-QSAR can reliably predict the aquatic toxicity for chemicals with the following mechanisms of action of toxicity (MechoA):
• non-polar narcosis (MechoA 1.1)
• polar narcosis of alkyl-/alkoxy-phenols (MechoA 1.2)
• polar narcosis of aliphatic amines (MechoA 1.2)
• cationic narcosis of quaternary ammoniums (MechoA 1.3)
• mono-/poly-esters whose hydrolysis products are narcotics (MechoA 2.1)
• hard electrophile reactivity (MechoA 3.1)
• RedOx cycling of primary thiols (MechoA 4.4)
• Proton release of carboxylic acids (MechoA 5.2)
The MechoA of molecules is predicted directly from the structure. The test item as an ester is expected to exert a MechoA 2.1 and can be taken into account by the model (Bauer et al., 2018).
See QMRF in "attached background material".
- Validity criteria fulfilled:
- yes
- Conclusions:
- The test item falls within the applicability domain of the model and can therefore be considered a reliably prediction for acute toxicity (96h-LC50) to fish. Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling.
The 96h-LC50 of the test item to fish was predicted as 2.6 mg/L (95% CL: 2.0 - 3.5 mg/L). - Executive summary:
A Quantitative Structure Activity Realtionship (QSAR) model was used to calculate the acute toxicity to fish exposed to the test item. This QSAR model has been validated to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predicts the endpoint value which would be expected when
testing the substance under experimental conditions in a laboratory following the OECD Guideline 203, referenced as EU Method C.1. The criterion predicted was the LC50 (Median Lethal Concentration), a statistically derived concentration which is expected to cause mortality in 50% of test animals within a period of 96
hours.
The acute toxicity to fish was determined using a validated QSAR for the Mechanism of Action (MechoA) in question (MechoA 2.1, i.e. mono-/poly-esters whose hydrolysis products are narcotics) (Bauer et al., 2018). The QSAR is based on validated data for a training set of 34 chemicals derived from 96-hour test on fish, for which the concentrations of the test item had been determined by chemical analyses over the test period.
The 96h-LC50 of the test item to fish was predicted as 2.6 mg/L (95% CL: 2.0 - 3.5 mg/L).
Reference
Description of key information
iSafeRat® HA-QSAR toolbox v2.5, KREATiS, 2020:
96h-LC50 = 2.6 mg/L (95% CL: 2.0 - 3.5 mg/L)
Key value for chemical safety assessment
Fresh water fish
Fresh water fish
- Effect concentration:
- 2.6 mg/L
Additional information
One QSAR prediction is available to assess the short-term toxicity of the registered substance to fish.
The QSAR prediction (KREATiS, 2020) was considered as reliable and was used as key data. The QSAR model has been validated to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline 203. The acute toxicity to fish was determined using a validated QSAR model for the Mechanism of Action (MechoA) in question (MechoA 2.1, i.e. mono-/poly-esters whose hydrolysis products are narcotics) (Bauer et al., 2018). The QSAR model is based on validated data for a training set of 34 chemicals derived from 96-hour LC50 test on fish, for which the concentrations of the test item had been determined by chemical analyses over the test period. The result below is the toxicity values anticipated during a 96-hour study on fish based on measured concentrations. Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling.
The 96h-LC50 of the registered substance to fish was predicted at 2.6 mg/L (95% CL: 2.0 - 3.5 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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