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EC number: 249-934-2 | CAS number: 29895-73-6
- 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
- Reliability:
- 2 (reliable with restrictions)
- 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:
- For this prediction one of the two main constituents is used for the prediction. This one constituent covers most of the substance identity and has the higher log Kow being more conservative for the prediction.
The acute Daphnia EC50 for the neutral organic Phen Acetald Glycerine Acetal is predicted to be 191.6 mg/L based on the ECOSAR SAR for neutral organics using an estimated log Kow of 1.62, molecular weight (MW) of 194.23 and the equation: Log 48h EC50 (mmol/L) = -0.858 log Kow + 1.3848, that is 48h-EC50 (mg/L) = 10(-0.858 Log Kow + 1.3848) * MW
Phen Acetald Glycerine Acetal is in the applicability domain of the ECOSAR prediction because: a) Phen Acetald Glycerine Acetal is an acetal with an additional alcohol group presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this acetal and alcohol group); b) its log Kow is 1.62 (=< 5); c) its MW is 194.23 (=< 1000); and; d) the toxicity predicted is below its water solubility of 28841 mg/L.
The measured and predicted log Kows of Phen Acetald Glycerine Acetal (1.7 and 1.6, respectively) present limited uncertainty in the log Kow descriptor value being < 0.5. The ECOSAR analogue with a log Kow of 2.1, a molecular weight of 129 presents a predicted value of 45.46 mg/L, while the measured value is 28.5 mg/L, further showing limited uncertaintly. Phen Acetald Glycerine Acetal is an acetal with an additional alcohol group categorised as a neutral organic and is expected to have a similar uncertainty as the data in the training set. The ether in the vicinity of the alcohol is not expected to increase the reactivity of the alcohol being two C-atoms apart, the ether bond not being very electronegative, resulting in a pKa of the alcohol of > 14.
The fit in the applicability domain and the availability of an analogue in the training set results in limited uncertainty of the Phen Acetald Glycerine Acetal prediction. This shows that the prediction is reliable and a Klimisch 2 can be assigned. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for acute Daphnia toxicity on neutral organics (see attached report). The adequate and reliable documentation, presented in the study record, further supports this prediction. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance R.6: QSARs and grouping of chemicals. Version May 2008.
- Version / remarks:
- In the QMR attached the model specifications are presented. In this QMR is referenced to the Methodology document for the ecological Structure-Activity Relationship model (ECOSAR) Class Programm MS Windows v1.11'. United States Environmental Protection Agency, Office of Pollution Prevention and Toxics, Washington DC (2012).
- GLP compliance:
- no
- Test organisms (species):
- Daphnia sp.
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 191.6 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Remarks on result:
- other: ECOSAR class: Neutral Organics
- Validity criteria fulfilled:
- yes
- Remarks:
- The substance is in the applicability domain of the model.
- Conclusions:
- The Daphnia 48-h EC50 is 191.6 mg/L
- Executive summary:
The acute Daphnia EC50 for the neutral organic Phen Acetald Glycerine Acetal is predicted to be 191.6 mg/L based on the ECOSAR SAR for neutral organics using an estimated log Kow of 1.62, molecular weight (MW) of 194.23 and the equation: Log 48h EC50 (mmol/L) = -0.858 log Kow + 1.3848, that is 48h-EC50 (mg/L) = 10^(-0.858 Log Kow + 1.3848) * MW
Phen Acetald Glycerine Acetal is in the applicability domain of the ECOSAR prediction because: a) Phen Acetald Glycerine Acetal is an acetal with an additional alcohol group presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this acetal and alcohol group); b) its log Kow is 1.62 (=< 5); c) its MW is 194.23 (=< 1000); and; d) the toxicity predicted is below its water solubility of 28841 mg/L.
A fairly close analogue available in the ECOSAR training set is Quinoline (CAS #91-22-5 with a Log Kow of 2.1 and molecular weight of 129) with an experimental toxicity of 28.5 mg/L and an ECOSAR prediction of 45.46 mg/L, presenting the limited uncertainty of the prediction for Quinoline and thus also for Phen Acetald Glycerine Acetal.
The measured and predicted log Kows of Phen Acetald Glycerine Acetal present limited uncertainty in the log Kow descriptor value being < 0.5.
The fit in the applicability domain and the availability of an analogue in the training set results in limited uncertainty of the Phen Acetald Glycerine Acetal prediction. This shows that the prediction is reliable and a Klimisch 2 can be assigned. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for acute Daphnia toxicity on neutral organics (see attached report). The adequate and reliable documentation, presented in the study record, further supports this prediction.
Reference
Description of key information
EC50 for freshwater invertebrates: QPRF, 48h Acute Daphnia EC50: 191.6 mg/L
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 191.6 mg/L
Additional information
The executive summary is presented in the section: Justification of information.
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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