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EC number: 468-880-2 | CAS number: 102985-93-3
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Specific details on test material used for the study:
- SMILES : O=CC(C)(C)COC(=O)CCCCCCCCCCC
- Key result
- Water solubility:
- 0.679 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model. The calculation based on the uncharged molecule.
- Conclusions:
- Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 0.679 at 25 °C. The substance is within the applicability domain of the model. Thus the estimation is considered to be accurate.
- Executive summary:
The water solubility was calculated using WSKOWWIN v1.42 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 0.679 at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and jsutification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2004-08-17 to 2005-08-09
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- Directive 69/92/EEC; July 31st, 1992
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- July 27th, 1995
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- column elution method
- Remarks on result:
- other: decomposes
- Details on results:
- A defined value for the solubility in water could not be determined. This is due to the test item properties: hydrolysis prevents the reaching of a solubility equilibrium.
The test item reacts with oxygen-free water in approx. 60 minutes to products other than the carbon acid, the latter being a product of the reaction with oxygen. - Conclusions:
- For Aldehyde L, a defined value for the solubility in water could not be determined. This is due to the test item properties: hydrolysis prevents the reaching of a solubility equilibrium.
- Executive summary:
The determination of the water solubility of Aldehyde L was performed according to EU Method A.6 and OECD Guideline 105. A defined value for the solubility in water could not be determined. This is due to the test item properties: hydrolysis prevents the reaching of a solubility equilibrium. The test item reacts with oxygen-free water in approx. 60 minutes to products other than the carbon acid, the latter being a product of the reaction with oxygen. Therefore, no solubility in equilibrium can be stated as hydrolysis of the test item is so fast.
Referenceopen allclose all
Findings:
In the pre-test, a solubility of the test item below 10 mg/L was determined. Also, according to the sponsor’s information solubility was given as approx.1.74 mg/L. Therefore, the column elution method was chosen. Because of the properties of the test item, which consists of a oily liquid with low viscosity, no suitable carrier could be found: when glass beads or sand were coated with the test item, the test item was swimming up as soon as water was given onto the carrier, moving against the flow. Therefore, the slow-stirring-method was chosen (draft OECD guideline, originally developed for the determination of log Pow) which avoids the formation of emulsions. In the main study, approx. 6 ml test item were given on 850 mL H2O under nitrogen and stirred at 20.0 ± 0.5 °C. Samples of all vessels showed values below LOQ of the analytical method (< 0.1 mg/L).
An additional experiment investigating the stability of the test item in water showed, that after spiking of deionized water giving a nominal concentration of 0.26 mg/L, the test item hydrolyses rapidly in contact with water, even in the absence of oxygen. The highest measured value in the stability experiment was 0.22 mg/L. This concentration may not be taken as solubility value, because spiking is not a suitable method for the determination of water solubility. Therefore, no solubility in equilibrium can be stated as hydrolysis of the test item is so fast.
Description of key information
The water solubility of the test item was calculated to be 0.679 mg/L at 25 °C.
Key value for chemical safety assessment
- Water solubility:
- 0.679 mg/L
- at the temperature of:
- 25 °C
Additional information
The determination of the water solubility of Aldehyde L was performed according to EU Method A.6 and OECD Guideline 105. A defined value for the solubility in water could not be determined. This is due to the test item properties: hydrolysis prevents the reaching of a solubility equilibrium. The test item reacts with oxygen-free water in approx. 60 minutes to products other than the carbon acid, the latter being a product of the reaction with oxygen.Therefore, no solubility in equilibrium can be stated as hydrolysis of the test item is so fast. The estimation of the water solubility of Aldehyde L was performed using US EPA EPIWIN WSKOW (version 1.41) program. A water solubility of 0.679 mg/L at 25 °C was estimated for Aldehyde 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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