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Diss Factsheets
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EC number: 474-190-2 | CAS number: 875471-31-1
- 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 aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- December 12th, 2019
- 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® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.4
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: CCCCCC1CCC(=O)OC1
The toxicity of the test item was predicted using the iSafeRat® Ecotox module providing the Subcooled Liquid Water Solubility (SLWS) as the input. The SLWS has been predicted using the iSafeRat® Water Solubility module providing the experimental log KOW value as the input.
Subcooled Liquid Water Solubility of the test item = 1.95E+03 mg/L (or -1.942 in log (mol/L)).
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 201 (Freshwater Alga and Cyanobacteria, Growth 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 algae as would be expected in a laboratory experiment following the OECD Guideline 201 and EC method C.3 for specific, named mechanisms of action. The model provides an in silico prediction for the 72-hour ErC50 value that can effectively be used in place of an experimentally derived 72-hour ErC50 value. The regression is 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 = 2.39 (Phytosafe, 2006, Shake flask method, EEC A8)
- Water Solubility 1950 mg/L (KREATiS, 2019)
- 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: Pseudokirchneriella subcapitata, Desmodesmus subspicatus, Scenedesmus quadricauda
- Details on test organisms:
- No difference in terms of toxic mechanism of action between algae (or indeed other) aquatic species is expected. Any observed differences may be attributed to lifestyle related parameters and relative duration of study versus cell size 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:
- 72 h
- Remarks on exposure duration:
- Results from a test duration of 72 hours only were used for this algorithm.
- 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 species used to construct the algorithm. This small difference is not expected to contribute to the variability of the ErC50 values found in experimental data.
- pH:
- Test results were preferably taken from studies with measured pHs between 6 - 9. However it is recognized that in some cases (due to high luminosity) the pH may increase in the control and lower concentrations (which do not cause significant effect over the study period). This pH increase did not generally disqualify the study from being used in the test and validation set for non-polar chemicals.
- Dissolved oxygen:
- The temperatures varied from approximately 20 to 25 °C depending on the species used to construct the algorithm. This small difference is not expected to contribute to the variability of the ErC50 values found in experimental data.
- 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 measured initial concentration throughout the test) or, if not, the result was based on measured concentrations as geometric mean.
- Details on test conditions:
- Following the guideline OECD 201, all studies were from 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:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 69 mg/L
- Nominal / measured:
- meas. (not specified)
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: 95%CL: 59 - 81 mg/L
- Details on results:
- The test item falls within the applicability domain of the model and was therefore reliably predicted for its toxicity (72h-ErC50) to algae. Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling.
- Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- 95% confidence interval (α = 0.05): 59 – 81 mg/L
QSAR statistical parameters are given in the QMRF and the QPRF - Validity criteria fulfilled:
- yes
- Conclusions:
- The test item falls within the applicability domain of the model and was therefore reliably predicted for its toxicity (72h-ErC50) to algae. Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling.
The 72h-ErC50 of the test item to algae was predicted as 69 mg/L.
95% confidence interval (α = 0.05): 59 – 81 mg/L - Executive summary:
A Quantitative Structure-Activity Relationship (QSAR) was used to calculate the inhibition of growth to algae 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. 201, "Freshwater Alga and Cyanobacteria, Growth Inhibition Test" (OECD, 2006), referenced as Method C.3 of Commission Regulation No. 440/2008 (European Commission, 2008). The criterion predicted was the ErC50 (Median Effective Concentration for specific growth rate), a statistically derived concentration which is expected to cause 50% inhibition of intrinsic rate of growth of the test system within a period of 72 hours.
The growth inhibition of algae was determined using 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 44 chemicals derived from 72-hour ErC50 test on algae, for which the concentrations of the test item had been determined by chemical analyses over the test period.
The 72h-ErC50 of the test item to algae was predicted as 69 mg/L.
95% confidence interval (α = 0.05): 59 - 81 mg/L.
Reference
Analysis of the Applicability Domain of the model
Descriptor domain
The Subcooled Liquid Water Solubility value (1.95E+03 mg/L or -1.942 in log (mol/L)) 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 -5.57 to 0.93.
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 a lactone is expected to exert a MechoA 2.1 and can be taken into account by the model.
See QMRF in "attached background material".
Description of key information
iSafeRat® High-Accuracy-Quantitative Structure-Activity Relationship, KREATIS, 2019 :
72h-EC50 = 69 mg/L (95% CI: 59 - 81 mg/L).
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 69 mg/L
Additional information
One QSAR prediction is available to assess the toxicity of the registered substance to aquatic algae.
The QSAR prediction (KREATiS, 2019) was considered as reliable and was used as the key data. The QSAR model 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 201. The growth inhibition of algae 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 44 chemicals derived from 72 -hour ErC50 test on algae, 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 toxicity (72h-ErC50) to algae. Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling.
The 72 -h ErC50 of the registered substance to algae was predicted at 69 mg/L (95% CI: 59 - 81 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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