Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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
Toxicity to microorganisms
Administrative data
Link to relevant study record(s)
- Endpoint:
- activated sludge respiration inhibition testing
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- From March 20th, 2020 to March 23rd, 2020
- 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
- Remarks:
- The test item falls within the applicability domain of the model except for the descriptor domain. From a descriptor domain point of view, the test item falls beyond the threshold where the toxicity value is systematically measured as greater than the limit of solubility within the exposure period of the test. Therefore, the predicted TOXICITY TO MICROORGANISMS (30-180MIN EC50) is considered as an extrapolation. This result can be considered as reliable with restrictions (descriptor domain).
- Justification for type of information:
- 1. SOFTWARE
iSafeRat® HA-QSAR toolbox v2.4
2. MODEL (incl. version number)
iSafeRat® asritEC50 v1.2
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 209 (Activated Sludge, Respiration Inhibition 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 toxicity to microorganisms as would be expected in a laboratory experiment following OECD Guideline 209 and EC method C.11 for specific, named modes of action to provide a value that can effectively replace a 30 to 180 minutes EC50 value from an experimental study. The regression based method used to achieve this has been fully validated following the OECD (2004) recommendations (refer to the QMRF attached in "Attached background material").
- GLP compliance:
- no
- 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):
- activated sludge
- Details on inoculum:
- This study is not performed on a single or known species as such. Results were acquired from studies where the following test system was used:
Activated sludge collected and treated according to the method outlined in OECD Guideline 209. - Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 180 min
- Remarks on exposure duration:
- Results from a test duration of 30 to 180 min only were used for this algorithm. The data were separated into 2 groups (30 and 180 min) but the variability between results was not considered important enough to merit the production of two separate models.
- 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 20 to 25 °C depending on the studies 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:
- No data
- Salinity:
- Not applicable
- Nominal and measured concentrations:
- This study is typically performed using nominal concentrations. In the case where the test substance was highly volatile this could have caused bias and attempts were made to use measured values when these were available.
- Details on test conditions:
- Following OECD Guideline 209, all studies used a static test design. 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)
- Key result
- Duration:
- 180 min
- Dose descriptor:
- EC50
- Nominal / measured:
- meas. (not specified)
- Conc. based on:
- test mat.
- Basis for effect:
- inhibition of total respiration
- Remarks:
- respiration rate
- Remarks on result:
- other: The 30-180min-EC50 of the test item to microorganisms was predicted as greater than the limit of solubility within the exposure period of the test.
- Details on results:
- The test item falls within the applicability domain of the model except for the descriptor domain. From a descriptor domain point of view, the test item falls beyond the threshold where the toxicity value is systematically measured as greater than the limit of solubility within the exposure period of the test. Therefore, the predicted TOXICITY TO MICROORGANISMS (30-180MIN EC50) is considered as an extrapolation.
- Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- 95% confidence interval (α = 0.05): not applicable
Statistical characteristics of the model are given in the QMRF and the QPRF - Validity criteria fulfilled:
- no
- Remarks:
- The test item falls within the applicability domain of the model except for the descriptor domain.
- Conclusions:
- The test item falls within the applicability domain of the model except for the descriptor domain. From a descriptor domain point of view, the test item falls beyond the threshold where the toxicity value is systematically measured as greater than the limit of solubility within the exposure period of the test. Therefore, the predicted TOXICITY TO MICROORGANISMS (30-180MIN EC50) is considered as an extrapolation. This result can be considered as reliable with restrictions (descriptor domain).
- Executive summary:
A Quantitative Structure Activity Realtionship (QSAR) model was used to calculate the inhibition of respiration to activated sludge 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 OECD Guideline 209, referenced as EU Method C.11. The criterion predicted was
the 30 to 180 minutes EC50 (Median Effective Concentration for specific respiration rate), a statistically derived concentration which is expected to cause 50% inhibition of intrinsic rate of respiration of the test system within a period of 30 to 180 minutes as an effect on the organic carbon oxidation process. The results from this study do not include the supplementary test results that may be required to determine the effect on nitrification. It should be noted that a specific test duration time could not be determined for this model as 30 and 180 minutes data were available but not in sufficient quantity to separate them into two separate models.
.The respiration inhibition of activated sludge was determined using a validated QSAR for the Mechanism of Action (MechoA) in question (MechoA 1.1 or 2.1, i.e. related to non-polar narcosis) (Bauer et al., 2018). The QSAR model is based on validated data for a training set of 22 chemicals derived from 30-180 minute EC50 for which the concentrations of the test item had been determined by chemical analyses over the test period. Further valid data were available but the values were all above the water solubility of the substance and were therefore not included as part of the regression. On the other hand, these data could be used to determine the point at which the regression no longer holds true and results from experimental studies are expected to be greater than the solubility limit (i.e. test substance concentrations up to 100 mg/L will result in no effect on activated sludge respiration).
The test item falls within the applicability domain of the model except for the descriptor domain. From a descriptor domain point of view, the test item falls beyond the threshold where the toxicity value is systematically measured as greater than the limit of solubility within the exposure period of the test.
The 30-180min-EC50 of the test item to microorganisms was predicted as greater than the limit of solubility within the exposure period of the test.
Reference
Analysis of the Applicability Domain of the model
Descriptor domain
The Subcooled Liquid Water Solubility value (4.16 mg/L or -4.678 in log10 (mol/L)) given as input to the iSafeRat® asritEC50 does not fall within the descriptor domain of the model between a Subcooled Liquid Water Solubility of -2.72 to 1.01 in log10 (mol/L) where the toxicity cannot be experimentally measured accurately. Moreover it falls beyond the threshold of -4.64 from where the toxicity value is systematically measured as greater than the limit of
solubility within the exposure period of the test.
Structural fragment domain
All chemical groups within the molecular structure are taken into account by the model.
Mechanistic domain
Currently, the iSafeRat® asritEC50 model can reliably predict the aquatic toxicity for chemicals with the following mechanisms of action of toxicity (MechoA):
• non-polar narcosis (MechoA 1.1)
• mono-/poly-esters whose hydrolysis products are narcotics (MechoA 2.1)
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".
Description of key information
iSafeRat® HA-QSAR toolbox v2.4, KREATiS, 2020:
30-180min-EC50 > solubility limit
Key value for chemical safety assessment
Additional information
One QSAR prediction is available to assess the toxicity of the registered substance to microorganisms.
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 209. The respiration inhibition of activated sludge 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 22 chemicals derived from 30 -180 minutes EC50 for which the concentrations of the test item had been determined by chemical analyses over the test period. Further valid data were available but the values were all above the water solubility of the substance and were therefore not included as part of the regression. On the other hand, these data could be used to determine the point at which the regression no longer holds true and results from experimental studies are expected to be greater than the solubility limit (i.e. test substance concentrations up to 100 mg/L will result in no effect on activated sludge respiration). The test item falls within the applicability domain of the model except for the descriptor domain. From a descriptor domain point of view, the test item falls beyond the threshold where the toxicity value is systematically measured as greater than the limit of solubility within the exposure period of the test.
The 30-180min-EC50 of the registered substance to microorganisms was predicted as greater than the limit of solubility within the exposure period of the test.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.