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Diss Factsheets
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EC number: 457-810-6 | CAS number: -
- 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:
- 09 November 2021
- 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® – in Silico Algorithms For Environmental Risk And Toxicity
2. MODEL (incl. version number)
iSafeRat® daphEC50 v1.9
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C1CCC(CCCCCC=C)O1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached Study Report with QPRF in Annex
6. ADEQUACY OF THE RESULT
See attached Study Report with QPRF in Annex - 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 DAPHNIDS (48-HOUR EC50) was determined using iSafeRat® daphEC50, 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 purpose of this QSAR model is to accurately predict the acute toxicity to daphnids as would be expected in alaboratory experiment following the OECD Guideline 202 (OECD, 2004) and EC method C.1 (European Commission, 2008). 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.
- GLP compliance:
- no
- Remarks:
- QSAR model
- Specific details on test material used for the study:
- log KOW = 2.66 (Phytosafe, 2005)
Water Solubility: 1.03E+03 mg/L (KREATiS, 2021)
Mechanism of action: MechoA 2.1: mono-/poly-esters whose hydrolysis products are narcotics (Bauer et al., 2018) - Analytical monitoring:
- no
- Remarks:
- QSAR model
- Details on sampling:
- not applicable
- Vehicle:
- no
- Details on test solutions:
- not applicable
- Test organisms (species):
- other: Daphnia magna, Daphnia pulex
- Details on test organisms:
- No difference in terms of toxic mechanism of action between invertebrate (or indeed other) aquatic species is expected. Any observed differences may be attributed to lifestyle related parameters (e.g. shell closing in molluscs) 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:
- 48 h
- Remarks on exposure duration:
- Results from a test duration of 48 hours only were used for daphnid species.
- 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:
- Test results were taken from studies with measured pHs between 6 - 9.
- Dissolved oxygen:
- The model is based on data from studies performed at acceptable oxygen concentrations (generally >60%).
- Salinity:
- not applicable
- Conductivity:
- not applicable
- 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:
- 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):
- not required
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 47 mg/L
- Nominal / measured:
- meas. (not specified)
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Remarks on result:
- other: 95% confidence interval (α = 0.05): 41 – 54 mg/L.
- Details on results:
- The test item falls within the applicability domain of the model.
- Results with reference substance (positive control):
- not applicable
- Reported statistics and error estimates:
- 95% confidence interval (α = 0.05): 41 – 54 mg/L.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The QSAR model used to achieve the study has been fully validated following the OECD recommendations (OECD, 2004). The test item falls within the applicability domain of the model and was therefore reliably predicted for its ACUTE TOXICITY TO DAPHNIDS (48-HOUR EC50). Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling. The ACUTE TOXICITY TO DAPHNIDS (48-HOUR EC50) of the test item was predicted as 47 mg/L. 95% confidence interval (α = 0.05): 41 – 54 mg/L.
- Executive summary:
A Quantitative Structure-Activity Relationship (QSAR) model was used to calculate the ACUTE TOXICITY TO DAPHNIDS (48-HOUR EC50) of 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 Guideline for Testing of Chemicals No. 202, "Daphnia sp., Acute Immobilisation Test" (OECD, 2004), referenced as Method C.2 of Commission Regulation No. 440/2008 (European Commission, 2008). 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 ACUTE TOXICITY TO DAPHNIDS (48-HOUR EC50) was determined using iSafeRat® daphEC50, 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 model provides an in silico prediction for the 48-hour EC50 value that can effectively be used in place of an experimentally derived 48-hour EC50 value. 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 test item falls within the applicability domain of the model and was therefore reliably predicted for its ACUTE TOXICITY TO DAPHNIDS (48-HOUR EC50). Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling.
The ACUTE TOXICITY TO DAPHNIDS (48-HOUR EC50) of the test item was predicted as 47 mg/L.
95% confidence interval (α = 0.05): 41 - 54 mg/L
Reference
Applicability Domain
Descriptor domain
The Subcooled Liquid Water Solubility value (1.03E+03 mg/L or -2.248 in log10(mol/L)) given as the input to the iSafeRat® daphEC50 model falls within the descriptor domain of the model between a Subcooled Liquid Water Solubility of -5.15 to -0.08 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 iSafeRat® daphEC50 model 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).
Description of key information
QSAR model, iSafeRat , key study, validity 1:
48h-EC50 = 47 mg/L (95% CL: 41- 54 mg/L).
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Dose descriptor:
- EC50
- Effect concentration:
- 47 mg/L
Additional information
To assess the short-term toxicity of the registered substance to aquatic invertebrates, one key study QSAR is available.
A Quantitative Structure-Activity Relationship (QSAR) model was used to calculate the ACUTE TOXICITY TO DAPHNIDS (48-HOUR EC50) of 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 Guideline for Testing of Chemicals No. 202, "Daphnia sp., Acute Immobilisation Test" (OECD, 2004), referenced as Method C.2 of Commission Regulation No. 440/2008 (European Commission, 2008). 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 ACUTE TOXICITY TO DAPHNIDS (48-HOUR EC50) was determined using iSafeRat® daphEC50, 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 model provides an in silico prediction for the 48-hour EC50 value that can effectively be used in place of an experimentally derived 48-hour EC50 value. 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 test item falls within the applicability domain of the model and was therefore reliably predicted for its ACUTE TOXICITY TO DAPHNIDS (48-HOUR EC50). Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling.
The ACUTE TOXICITY TO DAPHNIDS (48-HOUR EC50) of the test item was predicted as 47 mg/L.
95% confidence interval (α = 0.05): 41 - 54 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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