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EC number: 818-416-3 | CAS number: 1438425-69-4
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From 22 AUG to 18 SEP 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guidelineopen allclose all
- 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:
- 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7840 (Water Solubility)
- Version / remarks:
- 1998
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- flask method
Test material
- Reference substance name:
- methyl {4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}carbamate compd with dimethylsulfoxide
- EC Number:
- 818-416-3
- Cas Number:
- 1438425-69-4
- Molecular formula:
- C19H16F2N8O2*2C2H6OS
- IUPAC Name:
- methyl {4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}carbamate compd with dimethylsulfoxide
- Test material form:
- solid
Constituent 1
Results and discussion
Water solubility
- Key result
- Water solubility:
- 1.09 mg/L
- Conc. based on:
- test mat.
- Incubation duration:
- > 24 - <= 72 h
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- Pre-test:
The concentration in the clear solution was measured; the solubility of the test item was estimated to be about: pH 4: ~ 5 mg/L; pH 7: ~ 1.3 mg/L; pH 9: ~ 0.7 mg/L; r-H2O: ~ 1.5 mg/L.
Based on the results of the pre-test it has been decided to perform the test as a shake flask test in buffered solution (non-pH dependent).
Main test:
The water solubility of the test item was determined using the shake flask method combined with LC-MS/MS. The saturation mass concentrations of the test item showed a relative standard deviation from the average value of 23%, which is greater than 15% stated in the OECD guideline 105. However, the concentration showed no tendency to increase over time and the analytical measurements met all validity criteria, therefore the study is considered to be valid.
The the water solubility was determined to be 1.09 mg/L at pH 7 at a temperature of 20 ± 0.8 °C.
Any other information on results incl. tables
| Sample | pH | Age [h] | Peak area | Concentration detected [µg/L] | Dilution factor | Concentration calculated [µg/L] |
| Probe1_72h_Puffer_pH7 | 7 | 72 | 1580000 | 33.960 | 25 | 848.99 |
| Probe2_72h_Puffer_pH7 | 7 | 72 | 1870000 | 40.290 | 25 | 1007.26 |
| Probe1_48h_Puffer_pH7 | 7 | 48 | 2150000 | 46.403 | 25 | 1160.07 |
| Probe2_48h_Puffer_pH7 | 7 | 48 | 1530000 | 32.868 | 25 | 821.70 |
| Probe1_24h_Puffer_pH7 | 7 | 24 | 2210000 | 47.712 | 25 | 1192.81 |
| Probe2_24h_Puffer_pH7 | 7 | 24 | 2750000 | 59.501 | 25 | 1487.52 |
| Mean value (n=6) | 1086.39 | |||||
| Standard deviation (n=6) | 249.13 | |||||
| Rel. standard deviation | 22.93% |
Applicant's summary and conclusion
- Conclusions:
- The water solubility at 20°C was determined to be 1.09 mg/L at pH 7.
- Executive summary:
In a non-GLP test performed according to OECD TG 105, the water solubility of the test item was determined using the shake flask method. The saturation mass concentrations of the test item were determined using LC-MS/MS. The results showed a relative standard deviation from the average value of 23%, which is greater than 15% stated in the OECD guideline 105. However, the concentration showed no tendency to increase over time and the analytical measurements met all validity criteria, therefore the study is considered to be valid.
Based on the results the water solubility was determined to be 1.09 mg/L at pH 7 at 20°C.
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