Benzenesulfonic acid, 4-dodecyl-, cerium(4+) salt, basic

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2018-09-04 to 2018-09-27

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

1995

Deviations:

yes

Remarks:

Three vessels were set up in a parallel design under argon, each vessel was sampled several times instead of sampling one single vessel at each point in time

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

2008

Deviations:

yes

Remarks:

Three vessels were set up in a parallel design under argon, each vessel was sampled several times instead of sampling one single vessel at each point in time

GLP compliance:

yes (incl. QA statement)

Remarks:

2016-05-31

Type of method:

flask method

Specific details on test material used for the study:

- State of aggregation: brown powder

Water solubility:

ca. 17 mg/L

Conc. based on:

test mat. (dissolved fraction)

Loading of aqueous phase:

1 g/L

Incubation duration:

24 h

Temp.:

20 °C

Remarks on result:

other: pH not available

Remarks:

preliminary test

Water solubility:

3.08 mg/L

Conc. based on:

element

Remarks:

Ce

Loading of aqueous phase:

252 mg/L

Incubation duration:

>= 14 - <= 16 d

Temp.:

20 °C

pH:

>= 4.3 - <= 5

Remarks on result:

other: S.D.: ± 0.22 mg/L Ce

Remarks:

Mean Ce concentration

Key result

Water solubility:

5.6 mg/L

Conc. based on:

test mat. (dissolved fraction)

Loading of aqueous phase:

252 mg/L

Incubation duration:

>= 14 - <= 16 d

Temp.:

20 °C

pH:

>= 4.3 - <= 5

Remarks on result:

other: S.D.: ± 0.39 mg/L

Remarks:

result calculated based on a purity of 90 %

Water solubility:

6.22 mg/L

Conc. based on:

test mat. (dissolved fraction)

Loading of aqueous phase:

252 mg/L

Incubation duration:

>= 14 - <= 16 d

Temp.:

20 °C

pH:

>= 4.3 - <= 5

Remarks on result:

other: S.D.: ± 0.44 mg/L

Remarks:

result calculated based on a purity of 100 %

Details on results:

- Temperature: After about six days at 30.0 ± 2.0 °C the temperature was adjusted to 20.0 ± 1.0 °C. After reaching a lower temperature the test day 0 started. The vessels were agitated inside the incubation cabinet during testing for 16 days.
- pH values: solutions containing the test item: 4.3 – 5.0, method blanks: 6.0 - 7.6.
- Oxygen concentration: no oxygen was measurable
- Turbidity: turbidity in samples from test was always < 1 NTU

Validity criteria
The calculated variations / changes between the sampling points were less than 15 % and an increasing trend of dissolved concentrations could not be observed for the days 14, 15 and 16. Thus, the validity criteria as foreseen in OECD 105 and Regulation 440/2008/EC A.6 were fulfilled.

ICP-MS measurement series with corresponding LOD/LOQ, correlation coefficient and sum of quality assurance samples and recovery.

Calibration [µg/L] – lowest and highest calibration point	Chosen isotope	LOD [µg/L]	LOQ [µg/L]	Correlation coefficient	Sum of quality assurance samples	Recovery of quality assurance samples [%]
September 13, 2018; measurement of test samples and method blanks (days 1, 2, 3)
1.0 – 500 (total of 11 calibration points, 11 used + blank)	^140Ce in no gas mode	Ce: 0.0002	Ce: 0.0005	Ce: 1.0000	Ce: 24	Ce: 100
September 20, 2018; measurement of test samples and method blanks (days 8, 9)
1.0 – 500 (total of 11 calibration points, 11 used + blank)	^140Ce in helium mode	Ce: 0.0005	Ce: 0.0016	Ce: 0.9997	Ce: 22	Ce: 100
September 27, 2018; measurement of test samples and method blanks (day 14, 15, 16)
1.0 – 500 (total of 11 calibration points, 11 used + blank)	^140Ce in no gas mode	Ce: 0.0009	Ce: 0.0027	Ce: 1.0000	Ce: 15	Ce: 100

Recovery/validation data cerium of measurement series

Element Ce	Recovery [%]	SD [%]	n (total)	n (valid)
September 13, 2018
Roth + Ce 40 µg/L	101	2.2	7	7
Roth + Ce 400 µg/L	102	1.1	7	7
Recalibration standard 100 µg/L	99.7	6.2	7	7
September 20, 2018
Roth + Ce 40 µg/L	105	1.0	5	5
Roth + Ce 400 µg/L	103	0.5	5	5
Recalibration standard 100 µg/L	102	0.6	5	5
September 27, 2018
LabKings Ce 40 µg/L	99.9	0.2	4	4
LabKings Ce 400 µg/L	101	0.4	4	4
Recalibration standard 100 µg/L	99.0	0.6	4	4

Fortification of measurementseries

Sample	Element	Measured concentration [µg/L]	Calculated level after addition [µg/L]	Recovery [µg/L] / [%]
September 13, 2018.
Vessel 3 sample a 1d (dilution 50-fold) – 1 mL sample, 4 mL 80 µg/L standard	Ce	55.3	75.1	72.8 / 97.0
Vessel 4 sample a 2d (dilution 50-fold) – 1 mL sample, 4 mL 80 µg/L standard	Ce	53.2	74.6	72.6 / 97.3
Vessel 5 sample a 3d (dilution 50-fold) – 1 mL sample, 4 mL 100 µg/L standard	Ce	53.6	90.7	89.0 / 98.1
September 20, 2018
Vessel 3 sample a 8d (dilution 50-fold) – 1 mL sample, 4 mL 80 µg/L standard	Ce	58.8	75.8	70.0 / 92.4
Vessel 4 sample a 9d (dilution 50-fold) – 1 mL sample, 4 mL 100 µg/L standard	Ce	58.8	91.8	84.4 / 92.0
September 27, 2018
Vessel 3 sample a 14d (dilution 20-fold) – 1 mL sample, 4 mL 200 µg/L standard	Ce	157	191	189 / 98.9
Vessel 4 sample a 15d (dilution 20-fold) – 1 mL sample, 4 mL 400 µg/L standard	Ce	165	353	351 / 99.4
Vessel 5 sample a 16d (dilution 20-fold) – 1 mL sample, 4 mL 500 µg/L standard	Ce	151	430	426 / 99.1

The determination of the water solubility of Benzenesulfonic acid, 4-dodecyl-, cerium (4+) salt, basic is based on mean dissolved cerium concentrations of sampling days (day 14, 15, 16) and a cerium amount of 49.5 % in the test item. The amount of dissolved Benzenesulfonic acid, 4-dodecyl-, cerium (4+) salt, basic was calculated with a test item purity of a minimum of 90 % (w/w) according to test substance data sheet as well as 100 % (w/w) as follows:

Mean Ce concentrations:       Vessel 3: 3.25 ± 0.20 mg/L Ce, Vessel 4: 3.04 ± 0.23 mg/L Ce, Vessel 5: 2.95 ± 0.10 mg/L Ce, Mean: 3.08 ± 0.22 mg/L Ce

Based on a test item purity of 90 % the water solubility of Benzenesulfonic acid, 4-dodecyl-, cerium (4+) salt, basic is:

Mean of concentration x 90 % / 49.5 %:       Vessel 3: 5.91 ± 0.37 mg/L, Vessel 4: 5.53 ± 0.41 mg/L, Vessel 5: 5.36 ± 0.19 mg/L, Mean: 5.60 ± 0.39 mg/L

Based on a test item purity of 100 % the water solubility of Benzenesulfonic acid, 4-dodecyl-, cerium (4+) salt, basic is:

Mean of concentration x 100 % / 49.5 %:       Vessel 3: 6.56 ± 0.41 mg/L, Vessel 4: 6.14 ± 0.46 mg/L, Vessel 5: 5.96 ± 0.21 mg/L, Mean: 6.22 ± 0.44 mg/L

Conclusions:

Under the conditions of this test (under exclusion of CO2 and O2, under inert gas; flask method; loadings of 252.694, 250.374 and 252.286 mg/L test substance in vessel 3, 4 and 5), a solubility equilibrium was reached at day 14, 15, 16 of testing. The mean measured amount of dissolved cerium on day 14, 15 and 16 at 20.0 ± 1.0 °C is 3.08 ± 022 mg/L (determined as dissolved cerium, separated by filtration from undissolved test item). This corresponds to a water solubility of Benzenesulfonic acid, 4-dodecyl-, cerium (4+) salt, basic of 5.60 ± 0.39 mg/L, calculated on a cerium content of 49.5 % and a test substance purity of 90 % (w/w).
Based on a test substance purity of 100 % (w/w), the water solubility of Benzenesulfonic acid, 4-dodecyl-, cerium (4+) salt, basic is calculated to 6.20 ± 0.44 mg/L. The pH value of solutions containing the test item was in the range of 4.3 – 5.0, whereas the pH value in method blanks was in the range of 6.0 - 7.6.

Description of key information

Benzensulfonic acid, 4-dodecyl-, Ce(4+) salt basic has a water solubility of 5.60 ± 0.39 mg/L, calculated on a cerium content of 49.5 % and a test substance purity of 90 % (w/w), at 20 °C.

Key value for chemical safety assessment

Water solubility:

5.6 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 252.694, 250.374 and 252.286 mg/L test substance in vessel 3, 4 and 5), a solubility equilibrium was reached at day 14, 15, 16 of testing. The mean measured amount of dissolved cerium on day 14, 15 and 16 at 20.0 ± 1.0 °C is 3.08 ± 022 mg/L (determined as dissolved cerium, separated by filtration from undissolved test item). This corresponds to a water solubility of Benzenesulfonic acid, 4-dodecyl-, cerium (4+) salt, basic of 5.60 ± 0.39 mg/L, calculated on a cerium content of 49.5 % and a test substance purity of 90 % (w/w).

Based on a test substance purity of 100 % (w/w), the water solubility of Benzenesulfonic acid, 4-dodecyl-, cerium (4+) salt, basic is calculated to 6.20 ± 0.44 mg/L.

The calculated variations / changes between the sampling points were less than 15 % and an increasing trend of dissolved concentrations could not be observed for the days 14, 15 and 16. Thus, the validity criteria as foreseen in OECD 105 and Regulation 440/2008/EC A.6 were fulfilled.

The pH value of solutions containing the test item was in the range of 4.3 – 5.0, whereas the pH value in method blanks was in the range of 6.0 - 7.6.