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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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 2019-05
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Reason / purpose for cross-reference:
- reference to other study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Analytical method:
- mass spectrometry
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.44
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Based on the water solubility of 17.812 mg/L and octanol solubility of 500 g/L.
- Type:
- log Pow
- Partition coefficient:
- > 3.86
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Based on the water solubility of < 0.1 g/L and octanol solubility of 731.3 g/L.
- Details on results:
- The test item was recovered completely from n-octanol solution using GC-MS measurement. A saturated solution in n-octanol could not be prepared.
The test item was not recovered from water solution and a analytical determination was technically not feasible. - Conclusions:
- The partition coefficient was calculated to be logPow = 4.44 based on the individual solubilities of the test item in octanol and water.
- Executive summary:
A study was conducted to determine the partition coefficient octanol / water according to EU method A.8. It was technically not possible to establish and validate a suitable method for the determination of the test item in water. Thus, it was not possible to perform the shake flask and slow stirring method according to OECD TG 107 or 123. The performance of the HPLC method according to OECD TG 117 was not possible as the substance cannot be detected using UV/VIS and the eluent is not compatible with LC/MS detection. Therefore, the logPow was estimated based on the individual solubilities of the test item in octanol and water. The water solubility was determined to be 17.812 mg/L (IUCLID section 4.8.). The test item was soluble in any ratio with octanol. Thus, a solubility of 500 g test item in 1 L solution was assumed. As per definition above this value it will be no longer a solubility of the test item in octanol but a solubility of octanol in the test item. Thus, 500 g/L was regarded as worst case assumption. The logPow of the test item was calculated to be 4.44 at 20 °C.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log Kow, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: C(=CCCC(C=C)C)(C)C
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.88
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item was calculated to be 4.88 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be 4.88 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 justification 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:
- partition coefficient
- 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. Please refer to the study record for more details about the analytical trials. Thus, the determination of the logPow using the shake flask method or the slow stirring method was not possible as the test item concentration in the water phase could not be determined. Furthermore, the substance cannot be detected using UV/VIS and the eluent is not compatible with LC/MS detection. Thus, the performance of the HPLC method was also technically not possible. Please refer to the study records in IUCLID section 4.7, 4.8 and section 8 for more details about the analytical trials.
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.
Solubility in n-octanol
Measured concentrations
Ratio of solvents |
Measured concentration, (g/L) |
Mean concentration, (g/L) |
Recovery, |
Abs. Accuracy, (%) |
1:9 |
89.4 |
83.9 |
106 |
6 |
81.3 |
||||
80.9 |
||||
1:1 |
475.5 |
422.4 |
108 |
8 |
397.6 |
||||
394.1 |
||||
9:1 |
718.0 |
731.3 |
102 |
2 |
774.1 |
||||
701.9 |
||||
Mean |
- |
- |
105 |
- |
Calculated partition coefficient (Pow) and log Pow (based on analytival results)
Solubility in n-octanol, g/L |
Solubility in water, g/L |
Partition coefficient |
Log Partition coefficient |
Pow |
Log Pow |
||
> 731.3 |
< 0.1 |
> 7313.1 |
> 3.86 |
Refinement of the logPow calculation
It was not possible to determine the test item concentration in water. Thus, the water solubility was estimated by visual observation to be < 0.1 g/L. In order to achieve a more precise water solubility value, the water solubility was calculated using QSAR to be 17.812 mg/L. Please refer to the respective study record in IUCLID section 4.8 and 8. The test item is soluble in any ratio with octanol. Thus, a solubility of 500 g test item in 1 L solution was assumed as worst case. As per definition above this value it will be no longer a solubility of the test item in octanol but a solubility of octanol in the test item. Thus, 500 g/L was regarded as reliable worst case assumption
The log Pow was calculated using the following formula:
Log (solubility octanol / solubility water).
The logPow was calculated as follows: log (500 / 0.017817) = 4.44.
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 4.88
SMILES : C(=CCCC(C=C)C)(C)C
MOL FOR: C10 H18
MOL WT : 138.26
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH3[aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
2 |
-CH2- [aliphatic carbon] |
0.4911 |
0.9822 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
1 |
=CH2[olefinic carbon] |
0.5184 |
0.5184 |
Frag |
3 |
=CH- or =C<[olefinc carbon] |
0.3836 |
1.1508 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow |
|
|
|
4.8837 |
Description of key information
The partition coefficient logPow was determined to be 4.44 at 20 °C and pH 7.1 based on the individual solubilities.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.44
- at the temperature of:
- 20 °C
Additional information
It was technically not possible to validate a suitable analytical method to determine the partition coefficient according to OECD TG 107/117. Thus, the available data were evaluated in a 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. Please refer to the study record for more details about the analytical trials. Thus, the determination of the logPow using the shake flask method or the slow stirring method was not possible as the test item concentration in the water phase could not be determined. Furthermore, the substance cannot be detected using UV/VIS and the eluent is not compatible with LC/MS detection. Thus, the performance of the HPLC method was also technically not possible. 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
A study was conducted to determine the partition coefficient octanol / water according to EU method A.8. It was technically not possible to establish and validate a suitable method for the determination of the test item in water. Thus, it was not possible to perform the shake flask and slow stirring method according to OECD TG 107 or 123. The performance of the HPLC method according to OECD TG 117 was not possible as the substance cannot be detected using UV/VIS and the eluent is not compatible with LC/MS detection. Therefore, the logPow was estimated based on the individual solubilities of the test item in octanol and water. The water solubility was determined to be 17.812 mg/L (IUCLID section 4.8). The test item was soluble in any ratio with octanol. Thus, a solubility of 500 g test item in 1 L solution was assumed. As per definition above this value it will be no longer a solubility of the test item in octanol but a solubility of octanol in the test item. Thus, 500 g/L was regarded as worst case assumption. The logPow of the test item was calculated to be 4.44 at 20 °C.
QSAR estimation
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be 4.88 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 justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Conclusion
It was technically not possible to validate a suitable analytical method to determine the test item concentration in ultrapure water. Thus, the available data were evaluated in a weight of evidence approach. In a study was conducted to determine the solubility of the test item in octanol. The test item is miscible with octanol in any ratio. 500 g/L was chosen as key value for the calculation of the logPow. The water solubility was determined to be 17.817 mg/L. The logPow was calculated based on the individual solubilities in octanol and water to be 4.44. In addition the logPow was calculated using KOWWIN to be 4.88. The calculated and estimated logPow are in the same range and thus are regarded as reliable. The partition coefficient logPow of 4.44 was regarded as most reliable and chosen as key value for the chemical safety 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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