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EC number: 908-712-1 | CAS number: -
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:
- 24 October 2019 - 08 November 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- July 27, 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- No 440/2008 of 30 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Specific details on test material used for the study:
- Name: Reaction mass of 2-methylbutyl butyrate and pentyl butyrate
Chemical name: Pentyl butyrate (n-Amyl butyrate) – 64.74%,
2-Methylbutyl butyrate (i-Amyl butyrate) – 35.06%
CAS number: 540-18-1 (Pentyl butyrate),
51115-64-1 (2-Methylbutyl butyrate)
EC number: 908-712-1
Description: Clear colourless to pale yellow liquid
Purity: 99.80% (multi-constituent)
Storage conditions: Controlled room temperature (15-25 °C, ≤70% relative humidity)
Safety precautions: Routine safety precautions (gloves, goggles, face mask, lab coat) for unknown materials were applied to ensure personnel health and safety. - Water solubility:
- 125.7 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 20 °C
- pH:
- >= 5.4 - <= 5.77
- Details on results:
- The pH of the samples varied in the range of 5.40 to 5.77. The pH of control samples varied in range of 6.03 to 6.48.
Measured concentrations are summarised in Table 4, except the concentration of the control samples. The control samples did not contain test item based on the measurement. - Conclusions:
- The solubility of test item was determined by the flask method. Three subsequent days, three parallel oversaturated test item solution was shaken at 30°C, then each flask was equilibrated at 20°C. After the filtration, the saturated test item concentration of flasks was determined.
No significant differences were obtained between the measured concentration of the flasks within one day and after the comparison of the 3-days results.
The measured pH of the flasks also did not show significant difference from each other. The slight decreasing of pH approx. from 6 to 5.5 compared the control samples confirmed the dissolution of the test item.
In conclusion, the water solubility of Reaction mass of 2-methylbutyl butyrate and pentyl butyrate was determined to be 125.7 mg/L with 0.9 RSD% at 20°C ± 0.5°C using the flask method. - Executive summary:
The water solubility of Reaction mass of 2-methylbutyl butyrate and pentyl butyrate was determined to be 125.7 mg/L with 0.9 RSD% at 20°C ± 0.5°C using the flask method.
Reference
CALIBRATION
The calibration standards were prepared similarly as during the validation. Six concentration levels were tested: 20, 50, 80, 100, 150 and 200 µg/mL. The calibration graph was calculated applying linear regression without using weighting factor. Difference between the back-calculated value and the nominal value was less than 1.0%.
Table 3. Summary of Standard Curve Parameter with the actual LOQ value and the highest deviation of back-calculated value
| Analytical occasion | Slope (mAU×s×mL×µg-1) | Intercept (mAU×s) | Correlation Coefficient | LOQ (µg×mL-1) | Highest deviation (%) |
| 28-Oct-19 | 0.482 | 0.634 | 0.9999 | 20.08 | 0.95 |
RESULTS
The pH of the samples varied in the range of 5.40 to 5.77. The pH of control samples varied in range of 6.03 to 6.48.
Measured concentrations are summarised in Table 4, except the concentration of the control samples. The control samples did not contain test item based on the measurement.
Table 4. Results of the determination oftest item concentrations
| Saturation at 30°C for | Parallel flask | Test item in 50 mL of water mg | pH | Measured concentration mg/L | Mean concentration mg/L | RSD% |
| 1 day | 1 | 55.1 | 5.59 | 126.9 | 124.5 | 3.8 |
| 2 | 52.6 | 5.67 | 127.7 | |||
| 3 | 54.1 | 5.61 | 119.0 | |||
| 2 days | 1 | 53.5 | 5.71 | 127.0 | 126.7 | 0.7 |
| 2 | 55.6 | 5.59 | 125.6 | |||
| 3 | 50.5 | 5.70 | 127.4 | |||
| 3 days | 1 | 58.3 | 5.40 | 126.1 | 125.8 | 1 |
| 2 | 50.5 | 5.77 | 124.4 | |||
| 3 | 50.7 | 5.72 | 126.9 |
Description of key information
Study conducted to recognised testing guidelines with GLP certification.
Key value for chemical safety assessment
- Water solubility:
- 125.7 mg/L
- at the temperature of:
- 20 °C
Additional information
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