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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
From December 9, to December 13 2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
The study was performed in compliance with OECD Guideline 105. It used a slow-stirring method adapted from OECD Guideline 123. No observations were made which might cause doubts concerning the validity of the study outcome. Therefore the study was considered as reliable with restriction.
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
yes
Remarks:
: the guideline was adapted by using a slow-stirring method described in Guideline OECD 123 “Partition Coefficient (1-Octanol/Water): Slow-Stirring Method” (23 March 2006)
Principles of method if other than guideline:
In a stirring vessel maintained at 20°C, ultra-pure water covered by a thin layer of the test item (~2 mm thickness) is slowly stirred. The aim of this method is 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 is given by the mass concentration in water when a plateau as a function of time is reached. Two experiments are performed in the same conditions.
GLP compliance:
no
Type of method:
other: Slow-Stirring method
Key result
Water solubility:
25.83 mg/L
Temp.:
20 °C
pH:
>= 4 - <= 7
Remarks on result:
other: Results from the two experiments differ by 6.19 %
Details on results:
First Experiment:
The mean ± standard deviation of the five last samples is 26.63 ± 0.91 mg/L.
The maximum difference observed in the five last samples is 28.15 – 25.90 = 2.25 mg/L
The mean of these two maximum values is (28.15 + 25.90) / 2 = 27.03 mg/L
The relative difference, corresponding to the ratio of the maximum difference and the mean of the two maximum values is 2.25 / 27.03 = 8.32%

Second Experiment:
The mean ± standard deviation of the five last samples is 25.03 ± 0.26 mg/L.
The maximum difference observed in the five last samples is 25.49 – 24.86 = 0.63 mg/L
The mean of these two maximum values is (25.49 + 24.86) / 2 = 25.18 mg/L
The relative difference, corresponding to the ratio of the maximum difference and the mean of the two maximum values is 0.63 / 25.18 = 2.50%

Calculation of water solubility:

When the equilibrium was established, the mean of the five last samples was calculated. The water solubility was then determined by calculating the mean of the results of the two independent experiments.

Preliminary test:

The 10-mg sample was not fully dissolved in 10 mL of water. Therefore the experiment was extended with 100 mL of water. The approximate solubility determined by the preliminary test was lower than 100 mg/L.

Conclusions:
Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Using the slow-stirring method, the following water solubility was determined for (2E)-ETHYL-4-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL) BUT-2-EN-1-OL.
Water solubility: 25.83 mg/L (mean of two independent experiments)
Executive summary:

The water solubility of the test item was determined according to the OECD 105 guideline, and by using a slow-stirring method described in Guideline OECD 123) “Partition Coefficient (1-Octanol/Water): Slow-Stirring Method”.

Two independent experiments were carried out. For both measurements, concentration of the substance was regularly measured by HPLC-UV (High Performance Liquid Chromatography with UV detector). The water solubility of the test item was recorded when the concentration reached a plateau.

First experiment determination: 26.63 mg/L

Second experimation determination: 25.03 mg/L

Therefore, the following water solubility for (2E)-ETHYL-4-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL) BUT-2-EN-1-OL was determined to be: 25.83 mg/L (mean of the two independent measurements)

Description of key information

The water solubility of the test item was determined to be 25.83 mg/L at 20°C.

Key value for chemical safety assessment

Water solubility:
25.83 mg/L
at the temperature of:
20 °C

Additional information

The water solubility of the test item was determined according to OECD 105 guideline, by a slow-stirring method. Two independent experiments were carried out leading to mean value of 25.83 mg/L at 20°C. The results are scientifically acceptable but not obtained under GLP (reliable with restrictions). This mean value can be retained as key value for chemical safety assessment.