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EC number: 947-215-4 | CAS number: -
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 12 April 2017 - 02 May 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The determination of water solubility was performed using the slow stirring method adapted from OECD Guideline No 123. This study was considered as reliable without restrictions because it was conducted under GLP.
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- other: adapted from OECD Guideline 123
- Deviations:
- no
- Principles of method if other than guideline:
- In a stirring vessel maintained at 20 +/- 0.5°C, ultra-pure water containing the test item was slow stirred. The stirring rate was adjusted in order to form a minimal vortex. The aim of this method was to prevent the formation of emulsions when saturating water. That can occur with the shake flask method and lead to a solubility overestimation. The water solubility was given by the mass concentration of the substance in water when this had reached a plateau as a function of time. A second experiment is performed in the same conditions.
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- 2017-01-10
- Type of method:
- other: slow-stirring method
- Water solubility:
- 11.67 g/L
- Temp.:
- 20 °C
- pH:
- >= 4.75 - <= 5.66
- Water solubility:
- 12.4 g/L
- Temp.:
- 20 °C
- pH:
- >= 4.66 - <= 5.66
- Key result
- Water solubility:
- ca. 12.04 g/L
- Temp.:
- 20 °C
- pH:
- >= 4.66 - <= 5.66
- Remarks on result:
- other: Mean of two solubility values obtained in two different experiments.
- Conclusions:
- The mean of the five samples before the equilibrium state declaration (27/04/2017 13h) for each vessel are:
- Vessel 1 : 11.67 g/L
- Vessel 2 : 12.40 g/L
The difference observed among the two determinations is 6.1%, which proves that an acceptable repeatability is obtained (the OECD 105 acceptability criterion for the maximum difference between two tests by the column elution method is <30%, and <15% for the flask method).
The 7-METHOXY-3,7-DIMETHYLOCTAN-2-OL MULTICONSTITUENT solubility in water is this given by the mean of the values obtained for the two ultrapure vessels:
7-METHOXY-3,7-DIMETHYLOCTAN-2-OL MULTICONSTITUENT water solubility = 12.04 g/L at 20°C +/- 0.5°C.
This solubility value was calculated considering the sum of the two stereoisomers, reprensenting 99.7% of the test item.
The 7-METHOXY-3,7-DIMETHYLOCTAN-2-OL MULTICONSTITUENT solubility in water, corresponding to the mean of two determinations, was 12.04 g/L at 20°C +/- 0.5°C. - Executive summary:
A study was performed to assess the water solubility of the test item 7-METHOXY-3,7-DIMETHYLOCTAN-2-OL MULTICONSTITUENT by the slow stirring method.
Two determinations in ultrapure water were carried out. 5 mL of the test item were carefully poured at the top of 250 mL of water thermostated at 20 + 0.5°C. The systems were allowed to equilibrate until the test item concentration reached a plateau. The test item concentrations were monitored by HPLC-DAD.
The 7-METHOXY-3,7-DIMETHYLOCTAN-2-OL MULTICONSTITUENT solubility in water based on the mean of the two determinations was 12.04 g/L at 20°C +/- 0.5°C.
Reference
Preliminary test
19.6 mg of the test item were introduced into a 100 mL flask. The test item was dissolved by 10 mL of water after 10 min.
The approximate solubility determined by this preliminary test was between 2 and 20 g/L.
Main test:
The following table presents the concentrations (in g/L) obtained during the study (the sampling in vessel 2 only started when the concentration observed in vessel 1 approached an equilibrium state):
|
n.a.: non available due to analytical problems
*: samples that became cloudy.
These concentrations are presented in as a function of time in the figure.
The pH values in both systems were measured at the beginning and at the end of the experiments. The pH values were:
- beginning of the experiment : 5.66 in both systems.
- end of the experiment : 4.75 in vessel 1 and 4.66 in vessel 2.
Equilibrium demonstration:
The equilibrium is declared as reached on 27/04/2017 at 13h. The following table demonstrates that the equilibrium criteria are valid for each vessel at that moment.
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Description of key information
The water solubility of 7-METHOXY-3,7-DIMETHYLOCTAN-2-OL MULTICONSTITUENT is 12.04 g/L at 20°C
Key value for chemical safety assessment
- Water solubility:
- 12.04 g/L
- at the temperature of:
- 20 °C
Additional information
A study was performed to measure the water solubility of 7-METHOXY-3,7-DIMETHYLOCTAN-2-OL with the slow-stirring method and the column elution method according to OECD guidelines 105 and 123. As the results were obtained under GLP without deviation, they were considered as valid and reliable without restriction and used as key value.
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