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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:
2019-01-07 - 2019-01-24 (experimental phase)
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
column elution method
Key result
Water solubility:
23.12 mg/L
Conc. based on:
test mat.
Temp.:
20 °C
pH:
>= 5.72 - <= 5.96

Preliminary Test:

The preliminary test at room temperature showed, that the water solubility of the test item was below 9.9 mg/L. The observations of the preliminary test are summarized in Table 3.

Table 3: Preliminary test for the water solubility

Amount of test item [mg]

Total volume of added water [mL]

Stirring time at RT

Remark

105.66

0.1

--

not dissolved

0.6

--

not dissolved

1.6

--

not dissolved

3.6

3 min1)

not dissolved

13.6

3 min1)

not dissolved

100

7 min1)

not dissolved

9.43

100

approx. 2 days

not dissolved

4.97

250

approx. 2 days

not dissolved

4.95

500

approx. 2 days

not dissolved

1)The mixtures were treated in an ultrasonic bath.

The solubility of the test item in water at room temperature was estimated to be < 9.9 mg/L. Therefore, the column elution method was performed.

Main Test:

The mean value and its standard deviation from five consecutive samples taken from the saturation plateau, each measured twice, were calculated for each run. The mean concentrations calculated on two tests using different flows were compared and the repeatability was calculated, which should be better than 30 %. The measured concentrations which are shown in the following tables are rounded values. The calculation was performed with not rounded values.

Table 4: Results of column 1 (flow rate 12.5 mL/h)

Fraction

pH value

Measured concentration

[mg/L]

Mean measured concentration

[mg/L]

Mean concentration

[mg/L]

Relative standard deviation (RSD)

[%]

29

5.72 (23.4 °C)

22.71
22.12

22.42

23.69

5.27

30

5.74 (23.4 °C)

22.96
23.26

23.11

31

5.72 (23.3 °C)

22.92
22.90

22.91

32

5.79 (23.3 °C)

24.64
24.65

24.64

33

5.82 (23.2 °C)

25.66
25.04

25.35

The first column showed a value of the water solubility of 23.69 mg/L.

Table 5: Results of column 2 (flow rate 25.0 mL/h)

Fraction

pH value

Measured concentration

[mg/L]

Mean measured concentration

[mg/L]

Mean concentration

[mg/L]

Relative standard deviation (RSD)

[%]

56

5.73 (23.3 °C)

21.73
21.42

21.58

22.56

2.70

57

5.80 (23.2 °C)

22.30

22.57

22.44

58

5.75 (23.2 °C)

22.92
22.90

22.91

59

5.84 (23.2 °C)

22.77
22.69

22.73

60

5.93 (23.2 °C)

23.33
22.97

23.15

The second column showed a value of the water solubility of 22.56 mg/L.

Table 6: Results of column 3 (flow rate 25.0 mL/h, blank)

Fraction

pH value

Measured concentration

[mg/L]

Mean measured concentration

[mg/L]

Mean concentration

[mg/L]

Relative standard deviation (RSD)

[%]

56

5.96 (23.2 °C)

--
--

--

--

--

57

5.86 (23.2 °C)

--
--

--

58

5.85 (23.2 °C)

--
--

--

59

5.94 (23.1 °C)

--
--

--

60

5.90 (23.1 °C)

--
--

--

The third column showed no test item in the water or any signals in the HPLC chromatograms.

The mean measured concentration in water was determined to be 23.12 mg/L (RSD = 3.44%; the calculation was carried out with the original not rounded values).

To verify the accuracy of the analytical method freshly prepared standard solutions (prepared with the test item) were measured in between the samples of the column elution method. The results of these measurements are shown in Table 7. The recovery rates should lie between 90 and 110 %.

Table 7: Measurement of standard solutions

Standard solution

(nominal value [mg/L])

Measured value [mg/L]

Recovery rate [%]

Standard-Ü1 (20.84)

 

20.75

100.4

20.96

99.4

20.56

101.4

20.99

99.3

20.8

100.2

20.75

100.4

Standard-Ü2 (22.28)

22.38

99.5

22.20

100.4

21.89

101.8

22.40

99.5

22.42

99.4

22.18

100.5

Standard-Ü3 (5.41)

5.63

96.1

5.67

95.4

Standard-Ü4 (6.88)

7.28

94.5

7.23

95.1

The recovery rate of the measured standard solutions was in the range from 94.5 % to 101.8 %, which shows a good accuracy of the analytical method.

Following the measurements, the amount of the test item in the columns was checked. For this purpose, columns 1 and 2 were each purged with 50 mL acetone. 0.5 mL of the acetone solutions were diluted to 100 mL with acetone and measured by HPLC.

These measurements showed that 75.02 mg of the test item was found in column 1 after the main test, which corresponds to 59.9 % of the starting amount. 44.32 mg of the test item could be found in column 2 after the main test, which corresponds to 35.42 % of the starting amount. In both columns enough test item was found after the main tests to ensure correct performance of the test.

Conclusions:
water solubility (at 20 °C): 23.12 mg/L [RSD = 3.44%]
Executive summary:

According to the column elution method of OECD Test Guideline 105 (and EU Method A.6) the water solubility of the test item

2-Hydroxy-1-[4-(4-(2-hydroxy-2-methylpropionyl)phenoxy)phenyl]-2-methylpropan-1-one was determined to be 23.12 mg/L at 20 °C (RSD = 3.44 %).

Description of key information

water solubility at 20°C (determined using column elution method of EU Method A.6 / OECD 105; GLP): 23.12 mg/L at 20°C (RSD = 3.44 %)

Key value for chemical safety assessment

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

Additional information

A reliability score of 1 was assigned for the guideline study, in accordance with the criteria for assigning data quality in line with the principles described by Klimisch (1997).

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