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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
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:
- 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® algErC50 v1.9
iSafeRat® algNOEC v1.1
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 and QPRF in Annex
6. ADEQUACY OF THE RESULT
See attached Study Report and QPRF in Annex - 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 TOXICITY TO ALGAE (72-HOUR ErC50 and NOECr) was determined using iSafeRat® algEC50 and iSafeRat® algNOEC, two validated QSAR models 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 72-hour NOEC was not determined because the QSAR model iSafeRat® algNOEC is only applicable for chemicals with the mechanism of action of non-polar narcosis (MechoA 1.1).
- GLP compliance:
- no
- Remarks:
- QSAR model
- Specific details on test material used for the study:
- log KOW = 2.66 (Phytosafe, 2005)
Water Solubility: 1.030E+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
- Remarks:
- QSAR model
- 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:
- 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 25 °C depending on the species used to construct the models. This small difference is not expected to significantly contribute to the variability of the 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:
- 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 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):
- not required
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 46 mg/L
- Nominal / measured:
- meas. (not specified)
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: 95CI: [40 ; 54] mg/L
- Details on results:
- The test item falls only within the applicability domain of the model iSafeRat® algEC50 but it does not fall within the model iSafeRat® algNOEC. Therefore, only the 72-HOUR ErC50 was reliably predicted.
- Results with reference substance (positive control):
- not applicable
- Reported statistics and error estimates:
- 95% confidence interval (α = 0.05) for 72h-ErC50: 40 – 54 mg/L.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The QSAR model used to achieve the study has been fully validated following the OECD recommandations (OECD, 2004). The test item falls within the applicability domain of the model and was therefore reliably predicted for its TOXICITY TO ALGAE (72-HOUR ErC50). However, the 72-hour NOEC was not determined because the QSAR model iSafeRat® algNOEC is only applicable for chemicals with the mechanism of action of non-polar narcosis (MechoA 1.1). Nevertheless, this endpoint value can be considered valid for use in risk assessment and classification and labelling.
The TOXICITY TO ALGAE (72-HOUR ErC50) of the test item was predicted as 46 mg/L.
95% confidence interval (α = 0.05) for 72h-ErC50: 40 – 54 mg/L.
95% confidence interval (α = 0.05) for 72h-NOECr: not determined - Executive summary:
Two Quantitative Structure-Activity Relationship (QSAR) models were used to calculate the TOXICITY TO ALGAE (72-HOUR ErC50 and NOECr) of the test item. These QSAR models have been validated to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predict the endpoint values 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 criterions predicted were the Median Effective Concentration (ErC50), a statistically derived concentration which is expected to cause 50% inhibition of intrinsic rate of growth of the test system and the No Observed Effect Concentration (NOECr), a tested concentration which is expected to cause no effect on intrinsic rate of growth of the test system. Both criterions were determined for a period exposure of 72 hours.
The TOXICITY TO ALGAE (72-HOUR ErC50 and NOECr) was determined using iSafeRat® algEC50, 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 72-hour NOEC was not determined because the QSAR model iSafeRat® algNOEC is only applicable for chemicals with the mechanism of action of non-polar narcosis (MechoA 1.1).
The QSAR model used to achieve the study has been fully validated following the OECD recommandations (OECD, 2004). The test item falls within the applicability domain of the model and was therefore reliably predicted for its TOXICITY TO ALGAE (72-HOUR ErC50). However, the 72-hour NOEC was not determined because the QSAR model iSafeRat® algNOEC is only applicable for chemicals with the mechanism of action of non-polar narcosis (MechoA 1.1). Nevertheless, this endpoint value can be considered valid for use in risk assessment and classification and labelling.
The TOXICITY TO ALGAE (72-HOUR ErC50) of the test item was predicted as 46 mg/L.
95% confidence interval (α = 0.05) for 72h-ErC50: 40 – 54 mg/L.
95% confidence interval (α = 0.05) for 72h-NOECr: not determined
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® algErC50 model falls within the descriptor domain of the model between a Subcooled Liquid Water Solubility of -5.57 to 0.93 in log10 (mol/L).
Structural fragment domain
All chemical groups within the molecular structure are taken into account by the models.
Mechanistic domain
Currently, the iSafeRat® algErC50 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 iSafeRat® algNOECr model can only reliably predict the aquatic toxicity for chemicals with the mechanism of action of non-polar narcosis (MechoA 1.1).
The MechoA of molecules is predicted directly from the structure. The test item as an aster is expected to exert a MechoA 2.1 and can only be taken into account by the QSAR model iSafeRat® algErC50 (Bauer et al., 2018). The 72-hour NOEC is not determined because the QSAR model iSafeRat® algNOEC is only applicable for chemicals with the mechanism of action of non-polar narcosis (MechoA 1.1).
Description of key information
QSAR models, iSafeRat QSAR, key studies:
72h-ErC50 = 46 mg/L (95% CL: 40 - 54 mg/L)
72h-NOECr =not determinated
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 46 mg/L
Additional information
To assess the toxicity of the registered substance to aquatic algae,one key study QSAR is available
Two Quantitative Structure-Activity Relationship (QSAR) models were used to calculate the TOXICITY TO ALGAE (72-HOUR ErC50 and NOECr) of the test item. These QSAR models have been validated to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predict the endpoint values 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 criterions predicted were the Median Effective Concentration (ErC50), a statistically derived concentration which is expected to cause 50% inhibition of intrinsic rate of growth of the test system and the No Observed Effect Concentration (NOECr), a tested concentration which is expected to cause no effect on intrinsic rate of growth of the test system. Both criterions were determined for a period exposure of 72 hours.
The TOXICITY TO ALGAE (72-HOUR ErC50 and NOECr) was determined using iSafeRat® algEC50, 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 72-hour NOEC was not determined because the QSAR model iSafeRat® algNOEC is only applicable for chemicals with the mechanism of action of non-polar narcosis (MechoA 1.1).
The QSAR model used to achieve the study has been fully validated following the OECD recommandations (OECD, 2004). The test item falls within the applicability domain of the model and was therefore reliably predicted for its TOXICITY TO ALGAE (72-HOUR ErC50). However, the 72-hour NOEC was not determined because the QSAR model iSafeRat® algNOEC is only applicable for chemicals with the mechanism of action of non-polar narcosis (MechoA 1.1). Nevertheless, this endpoint value can be considered valid for use in risk assessment and classification and labelling.
The TOXICITY TO ALGAE (72-HOUR ErC50) of the test item was predicted as 46 mg/L.
95% confidence interval (α = 0.05) for 72h-ErC50: 40 – 54 mg/L.
95% confidence interval (α = 0.05) for 72h-NOECr: not determined
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