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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018-01-16 to 2018-02-23
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
1995
Deviations:
yes
Remarks:
Two vessels will be set up in a parallel design, each vessel will be sampled several times instead of sampling one vessel at every point in time/ exclusion of O2 and CO2, under inert gas (argon)
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
Version / remarks:
2008
Deviations:
yes
Remarks:
Two vessels will be set up in a parallel design, each vessel will be sampled several times instead of sampling one vessel at every point in time/ exclusion of O2 and CO2, under inert gas (argon)
GLP compliance:
yes (incl. certificate)
Remarks:
signed 2016-05-31
Type of method:
flask method
Specific details on test material used for the study:
Storage conditions: Room temperature tightly closed
Key result
Water solubility:
158 mg/L
Conc. based on:
test mat. (dissolved fraction)
Loading of aqueous phase:
350 mg/L
Incubation duration:
>= 36 - <= 37 d
Temp.:
20 °C
pH:
>= 6.1 - <= 6.2
Remarks on result:
other: SD: ± 41.0 mg/L
Remarks:
based on a purity of 97 %
Water solubility:
24.9 mg/L
Conc. based on:
element (dissolved fraction)
Remarks:
Cu
Loading of aqueous phase:
350 other: mg test item /L
Incubation duration:
>= 36 - <= 37 d
Temp.:
20 °C
pH:
>= 6.1 - <= 6.2
Remarks on result:
other: SD: ± 6.5 mg/L
Details on results:
- Mean temperature: was 19.9 ± 0.7 °C (necessary range 20.0 ± 1.0 °C)
- pH value of solutions containing the test item: from 5.8-6.1 (day 1) to 6.1-6.2 (day 37)
- pH value in method blanks: from 7.3–7.5 at (day 1) to 6.5–6.6 (day 37)
- turbidity in samples from test was always <1 NTU indicating that filtered solutions did not contain any undissolved material

Recovery / validation data for copper

Element Cu

Recovery [%]

SD [%]

n (total)

n (valid) 

TMDA-70.2 nominal value

Cu: 407 μg/L

109

0.6

4

4

107

0.3

4

4

TMDA-70.2 (dilution factor 2)
nominal value Cu: 407 μg/L
diluted 203.5 μg/L

102

0.8

4

4

102

1.1

3

3

104

1.7

3

3

Quality control standard (Roth)

7.5 μg/L

103

5.3

4

4

102

6.6

5

4

Quality control standard (Roth)

75 μg/L

104

1.5

4

4

104

0.4

5

4

105

1.7

4

4

104

0.3

3

3

106

0.9

3

3

Quality control standard (Roth)

750 μg/L

105

0.8

4

4

103

0.6

4

4

105

1.3

4

4

104

0.5

3

3

104

0.5

3

3

Recalibration standard

100 μg/L

97.5

1.5

4

4

99.3

1.1

4

4

Recalibration standard

400 μg/L

101

1.1

4

4

99.7

0.2

3

3

101

0.6

3

3

 

Fortification of test samples with copper

Sample

element

measured

concentration

[μg/L]

calculated

level after

addition [μg/L]

recovery

[μg/L] / [%]

Vessel 1 sample a 1d

1 mL sample + 4 mL 100 μg/L standard

Cu

64.5

92.9

90.7 / 97.7

Vessel 1 sample a 13d

1 mL sample + 4 mL 250 μg/L standard

Cu

479

296

297 / 100

Vessel 2 sample a 28d

1 mL sample + 4 mL 75 μg/L standard

Cu

381

136

137 / 101

Vessel 2 sample a 37d

1 mL sample + 4 mL 75 μg/L standard

Cu

419

144

142 / 98.8

Mean copper concentrations of vessel 1 and 2 over the whole sampling time.

Sampling [d] sample LOD
[μg/L]
LOQ
[μg/L]
Cu conc. per vessel ± SD [mg/L] mean Cu conc. all
vessels ± SD [mg/L]
Variation / change between samplings [%]
1 Vessel 1 1.17 3.52 3.20 ± 0.03 2.49 ± 1.01 -
Vessel 2 1.17 3.52 1.78 ± 0.03
2 Vessel 1 1.17 3.52 5.46 ± 0.05 4.15 ± 1.85 66.7
Vessel 2 1.17 3.52 2.85 ± 0.11
3 Vessel 1 1.17 3.52 7.79 ± 0.10 5.79 ± 2.83 39.6
Vessel 2 1.17 3.52 3.79 ± 0.12
13 Vessel 1 4.14 12.4 23.2 ± 1.01 15.7 ± 10.7 171
Vessel 2 4.14 12.4 8.15 ± 0.16
14 Vessel 1 4.14 12.4 24.6 ± 0.09 16.8 ± 11.1 6.75
Vessel 2 4.14 12.4 8.93 ± <0.01
28 Vessel 1 0.924 2.77 28.4 ± 0.10 23.7 ± 6.76 41.2
Vessel 2 0.924 2.77 18.9 ± 0.26
29 Vessel 1 0.924 2.77 28.9 ± 0.32 24.3 ± 6.52 2.58
Vessel 2 0.924 2.77 19.7 ± 0.11
36 Vessel 1 1.61 4.82 29.2 ± 0.19 24.4 ± 6.74 0.49
Vessel 2 1.61 4.82 19.6 ± 0.07
37 Vessel 1 1.61 4.82 29.8 ± 0.09 25.4 ± 6.19 4.13
Vessel 2 1.61 4.82 21.0 ± 0.11

The determination of the water solubility of fatty acids, C9-13-neo, copper salts is based on mean copper concentrations of the two last sampling days (36, 37 d) and a mean copper amount of 15.3% in the test item. The amount of dissolved Fatty acids, C9-13-neo, copper salts was calculated, with a test item purity of ≥90 %; ≥ 97 % (boundary composition of the registered substance) and 100 % (w/w) as follows:

Mean copper concentrations

Vessel 1: 29.5 ± 0.38 mg Cu/L

Vessel 2: 20.3 ± 0.81 mg Cu/L

Mean: 24.9 ± 6.5 mg Cu/L

If based on a test item purity of ≥ 90 % the water solubility of fatty acids, C9-13-neo, copper salts is Mean of concentration x 90 % / 15.3 %:

Vessel 1: 173 ± 2.2 mg/L

Vessel 2: 120 ± 4.7 mg/L

Mean: 146 ± 38.0 mg/L

If based on a test item purity of ≥ 97 % the water solubility of fatty acids, C9-13-neo, copper salts is Mean of concentration x 97 % / 15.3 %:

Vessel 1: 187 ± 2.4 mg/L

Vessel 2: 129 ± 5.1 mg/L

Mean: 158 ± 41.0 mg/L

If based on a test item purity of 100% the water solubility of fatty acids, C9-13-neo, copper salts is Mean of concentration x 100 % / 15.3 %:

Vessel 1: 193 ± 2.5 mg/L

Vessel 2: 133 ± 5.3 mg/L

Mean: 163 ± 42.3 mg/L

Conclusions:
Under the conditions of this test (under exclusion of CO2 and O2, under inert gas; flask method; loadings of 350.14 mg and 350.06 mg test substance/L in vessel 1 and 2, respectively), a solubility equilibrium was reached at day 36, 37 of testing. The mean measured amount of dissolved copper on day 36 and 37 at 20 ± 1 °C is 24.9 ± 6.5 mg/L (determined as dissolved copper, separated by filtration from undissolved test item). This corresponds to a water solubility of dissolved fatty acids, C9-13-neo, copper salts of 158 ± 41.0 mg/L, calculated on a copper content of 15.3 % and a test substance purity of 97 % (w/w). Solution pH in samples containing the test item remained at 6.1 – 6.2 while the pH in method blanks ranged from 6.5 – 7.5.

Description of key information

Fatty acids, C9-13-neo, copper salts has a water solubility of 158 ± 41.0 mg/L, calculated on a copper content of 15.3 % and a test substance purity of 97 % (w/w) at

20 ± 1 °

Key value for chemical safety assessment

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

Additional information

Under the conditions of this test (under exclusion of CO2 and O2, under inert gas; flask method; loadings of 350.14 mg and 350.06 mg test substance/L in vessel 1 and 2, respectively), a solubility equilibrium was reached at day 36, 37 of testing. The mean measured amount of dissolved copper on day 36 and 37 at 20 ± 1 °C is 24.9 ± 6.5 mg/L (determined as dissolved copper, separated by filtration from undissolved test item). This corresponds to a water solubility of dissolved fatty acids, C9-13-neo, copper salts of 158 ± 41.0 mg/L, calculated on a copper content of 15.3 % and a test substance purity of 97 % (w/w). Solution pH in samples containing the test item remained at 6.1 – 6.2 while the pH in method blanks ranged from 6.5 – 7.5.