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EC number: 203-613-3 | CAS number: 108-75-8
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:
- from 2020-05-25 to 2020-06-20
- 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:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- 2014
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7840 (Water Solubility)
- Version / remarks:
- 1998
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Water solubility:
- > 33.7 g/L
- Conc. based on:
- test mat.
- Loading of aqueous phase:
- 100 g/L
- Incubation duration:
- >= 24 - <= 72.5 h
- Temp.:
- 20 °C
- pH:
- >= 5 - <= 8.2
- Water solubility:
- > 26.8 g/L
- Conc. based on:
- test mat.
- Loading of aqueous phase:
- 100 g/L
- Incubation duration:
- >= 24 - <= 72.5 h
- Temp.:
- 20 °C
- pH:
- >= 7 - <= 8.1
- Key result
- Water solubility:
- 23.8 g/L
- Conc. based on:
- test mat.
- Loading of aqueous phase:
- 100 g/L
- Incubation duration:
- >= 24 - <= 72.5 h
- Temp.:
- 20 °C
- pH:
- >= 9 - <= 9.1
- Conclusions:
- The water solubility of the test item was determined to be 23.8 g/L at a pH of 9.
- Executive summary:
The solubility of the test item in water was determined using the shake flask method according to OECD guideline 105, Comission Regulation (EC) No. 260/2014, Method A.6 and OPPTS 830.7840. The saturation mass concentrations of the test item were determined using HPLC/UV. The water solubility was determined at three different pH-levels, 5, 7 and 9. The test item reacts basic so the pH changed in the course of the studies to 8.2, 8.1 and 9.1, respectively. The water solubility at a starting pH of 5 was determined to be > 33.7 g/L, the water solubility at a starting pH of 7 was determined to be > 26.8 g/L and the water solubility at a starting pH of 9 was determined to be 23.8 g/L. The lowest water solubility of 23.8 g/L is used as key value.
Reference
The test item shows basic reaction in watery solutions. Therefore the pH value in the saturated solutions was elevated from 5 to about 8.2 and from 7 to about 8.1. Also the pH in the pH 9 buffer solution was slightly raised to about 9.1.
While the latter increase is seen to be acceptable; it was discussed to repeat the test for the lower pH levels with a 1 M buffer. For this, a pre-test has been set up to check whether this buffer concentration is sufficient to keep the pH constant in saturated solution.
Therefore, as in the main test, > 1000 mg has been weighed in a glass vessel and 10 mL of the buffer was added. The mixture was stirred for 30 minutes. After that, the remaining test item was removed from the mixture first by centrifugation (3 min, 4000 U/min; removal of the top layer test item by glass pipette) and additionally in a separation funnel to get rid of all remaining droplets or contaminated surfaces prior to pH measurement.
The pH raised again from 5.0 to 7.3 and from 6.8 to 7.4.
A further increase of the buffer concentration is seen to be technically feasible due to limited solubility of the used buffer salts and the increased effect on the solubility of the test item. Therefore it has been decided in accordance with the sponsor to report the values from the original approach.
The saturation mass concentrations of the test item were determined using HPLC/UV. The results showed no tendency to increase and met all validity criteria, therefore the study is considered to be valid. Corresponding to the analyses the water solubility was determined to be
Starting pH-level | Average pH-level after experiment | Solubility determined / g/L | Reported solubility / g/L |
5.0 | 8.2 | 33.72 | > 33.7 |
7.0 | 8.1 | 26.82 | > 26.8 |
9.0 | 9.1 | 23.83 | 23.8 |
Description of key information
The water solubility of the test item was determined to be 23.8 g/L at a pH of 9.
Key value for chemical safety assessment
- Water solubility:
- 23.8 g/L
- at the temperature of:
- 20 °C
Additional information
The solubility of the test item in water was determined using the shake flask method according to OECD guideline 105, Comission Regulation (EC) No. 260/2014, Method A.6 and OPPTS 830.7840. The saturation mass concentrations of the test item were determined using HPLC/UV. The water solubility was determined at three different pH-levels, 5, 7 and 9. The test item reacts basic so the pH changed in the course of the studies to 8.2, 8.1 and 9.1, respectively. The water solubility at a starting pH of 5 was determined to be > 33.7 g/L, the water solubility at a starting pH of 7 was determined to be > 26.8 g/L and the water solubility at a starting pH of 9 was determined to be 23.8 g/L. The lowest water solubility of 23.8 g/L is used as key value.
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