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EC number: 947-964-7 | 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- yes
- Remarks:
- Please refer to principle of method.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Deviations:
- yes
- Remarks:
- Please refer to principle of method.
- Principles of method if other than guideline:
- During the method validation study the test item could not be recovered from ultrapure water due to its behaviour and volatile properties, therefore solubility pre-test was performed. The water solubility test based on the OECD 105, EC A.6 and OPPTS 830.7840 guidelines is technically not feasible. For the determination of water solubility with visual detection was performed according to the Study Plan. This process deviates from the guideline but is considered scientifically valid.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Key result
- Water solubility:
- < 100 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 20 °C
- pH:
- 7.12
- Conclusions:
- The water solubiltiy was determined to be below 100 mg/L.
- Executive summary:
A study was conducted equivalent to OECD 105. During the method validation study the test item could not be recovered from ultrapure water due to its behaviour and volatile properties. Therefore determination of the water solubility and execution of the main test according to the OECD TG 105 neither using the shake flask nor the column elution method were technically feasible. Thus, based on this observation the preliminary test with visual detection was performed for the determination of the water solubility. A known amount of test item was added to an increased volume of water and the solutions were observed visually after 10 minutes of shaking. The test item was weighed by volume calculated by the know density of test item. After each addition of an amount of test item, the mixture was vigorously shaken by hand for 10 minutes, and then was checked visually at which step the test item has completely dissolved. If the test item does not dissolve, a new measurement was made in a larger volumetric flask. At the lowest concentration 100 mg (0.129 mL) of the test item was dissolved in 1 L of ultrapure water. A phase separation between water and test item was observed. It was technically not possible to test lower concentration as visual observation of a phase separation of lower volumes was not possible. Therefore, it was concluded that the water solubility is below 100 mg/L.
- Endpoint:
- water solubility
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
- Justification for type of information:
- In accordance with Annex XI section 2 of regulation (EC) No 1907/2006 the test was waived as testing is technically not possible. During the method validation study the test item could not be recovered from ultrapure water due to its behaviour and volatile properties. Furthermore, the substance cannot be detected using UV/VIS and the eluent is not compatible with LC/MS detection. Please refer to the study record for more details about the analytical trials. Thus, the determination of the water solubility using the flask method or the column elution method was not possible as the test item concentration in the water could not be determined. Please refer to the study records in IUCLID section 4.7, 4.8 and section 8 for more details about the analytical trials.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2019-05-08
- 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
- Deviations:
- no
- Principles of method if other than guideline:
- Calculation using WATERNT v1.01 as part of EPISUITE
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Specific details on test material used for the study:
- SMILES: C(=CCCC(C=C)C)(C)C
- Key result
- Water solubility:
- 17.817 mg/L
- Conc. based on:
- test mat.
- 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 WATERNT v1.01 the water solubility of the test item was calculated to be 17.817 mg/L at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The water solubility was calculated using WATERNT v1.01 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using WATERNT v1.01 the water solubility of the test item was calculated to be 17.817 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.
Referenceopen allclose all
Analytical results
Whether the sample was directly measured into aquatic media or spiked with organic solvent, the test substance immediately begun to move towards the surface of the water. That samples prepared in aqueous matrices were not homogeneous the phase separation. Thus, the entire sample volume was extracted with n-hexan but no improvement regarding the recovery was achieved. Thus, further trials according to the above mentioned protocol were performed.
The results were as follows:
Recovery of fortified samples
at 0.4 mg/L concentration level 32% (standard deviation 44%),
at 5 mg/L concentration level 63% (standard deviation 8%),
at 25 mg/L concentration level 65% (standard deviation 8%).
Recovery samples
Recovery samples from ultrapure water were prepared at 0.5 mg/L and 1.5 mg/L concentration levels. At 0.5 mg/L level the recovery was determined to be 57% (SD 76%) and at 1.5 mg/L the recovery was determined to be 28% (SD 34%).
Due to the high standard variation and the low recovery from aqueous media it was concluded that it was technically not possible to validate a suitable analytical method.
Water solubility test restuls
Water solubility test |
|||
Test Item, (mL) |
Total volume of the volumetric flask (mL) |
Observation |
pH value |
0.129 |
10 |
cloudy liquid, stains floating on the surface and the test item forms bubbles |
- |
50 |
cloudy liquid, stains floating on the surface and the test item forms bubbles |
||
100 |
slightly cloudy liquid, stains floating on the surface and the test item forms bubbles |
||
200 |
slightly cloudy liquid, stains floating on the surface and the test item forms bubbles |
||
500 |
barely cloudy liquid, ring-shaped phase, small stains floating on the surface, droplets on the wall of the flask |
||
1000 |
barely cloudy liquid, ring-shaped phase, small stains floating on the surface, droplets on the wall of the flask |
7.12 |
Description of key information
The water solubility was calculated to be 17.817 mg/L at 25 °C.
Key value for chemical safety assessment
- Water solubility:
- 17.817 mg/L
- at the temperature of:
- 25 °C
Additional information
It was technically not possible to validate a suitable analytical method to determine the water solubility according to OECD TG 105. Thus, the available data were evaluated in an weight of evidence approach.
Testing technically not possible
In accordance with Annex XI section 2 of regulation (EC) No 1907/2006 the test was waived as testing is technically not possible. During the method validation study the test item could not be recovered from ultrapure water due to its behaviour and volatile properties. Furthermore, the substance cannot be detected using UV/VIS and the eluent is not compatible with LC/MS detection. Please refer to the study record for more details about the analytical trials. Thus, the determination of the water solubility using the flask method or the column elution method was not possible as the test item concentration in the water could not be determined. Please refer to the study records in IUCLID section 4.7, 4.8 and section 8 for more details about the analytical trials.
Experimental results
The study was conducted equivalent to OECD 105. During the method validation study the test item could not be recovered from ultrapure water due to its behaviour and volatile properties. Therefore determination of the water solubility and execution of the main test according to the OECD TG 105 neither using the shake flask nor the column elution method were technically feasible. Thus, based on this observation the preliminary test with visual detection was performed for the determination of the water solubility. A known amount of test item was added to an increased volume of water and the solutions were observed visually after 10 minutes of shaking. The test item was weighed by volume calculated by the know density of test item. After each addition of an amount of test item, the mixture was vigorously shaken by hand for 10 minutes, and then was checked visually at which step the test item has completely dissolved. If the test item does not dissolve, a new measurement was made in a larger volumetric flask. At the lowest concentration 100 mg (0.129 mL) of the test item was dissolved in 1 L of ultrapure water. A phase separation between water and test item was observed. It was technically not possible to test lower concentration as visual observation of a phase separation of lower volumes was not possible. Therefore, it was concluded that the water solubility is below 100 mg/L.
QSAR estimation
In this weight of evidence approache the water solubility was calculated using WATERNT v1.01 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using WATERNT v1.01 the water solubility of the test item was calculated to be 17.817 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 the study record.
Conclusion
It was technically not possible to validate a suitable analytical method to determine the water solubility according to OECD TG 105. Thus, the available data were evaluated in a weight of evidence approach. In a study according to the preliminary test as described in OECD TG 105, the water solubility was determined to be below 100 mg/L. The water solubility was estimated using WATERNT program. The substance is in the applicability domain of the model. Thus, the calculated water solubility of 17.817 mg/L was regarded as reliable and chosen as key value for chemical risk assessment.
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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