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EC number: 444-960-2 | CAS number: 39148-16-8
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 31 May - 11 Jul 2011
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Hessisches Ministerium für Umwelt, Energie, Jugend, Familie und Gesundheit, Wiesbaden
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- -2.5
- Temp.:
- 20 °C
- pH:
- >= 2.5 - <= 2.6
- Remarks on result:
- other: temperature given as "room temperature" and assumed ca. 20 °C; pH of the buffer phase
Reference
Concentrations in the six flasks and log Pow:
Experiment |
1A |
1B |
2A |
2B |
3A |
3B |
Volume of the test substance solution, mL |
20 |
20 |
20 |
20 |
20 |
20 |
Volume of the n-octanol phase, mL |
20 |
20 |
40 |
40 |
80 |
80 |
Volume of the buffer phase, mL |
20 |
20 |
20 |
20 |
20 |
20 |
Total volume of the buffer phase, mL |
40 |
40 |
40 |
40 |
40 |
40 |
Concentration found in n-octanol phase, mg/L |
2.95 |
1.99 |
1.21 |
0.64 |
0.68 |
1.41 |
Concentration found in buffer phase, mg/L |
353.83 |
349.43 |
353.79 |
367.01 |
356.45 |
354.12 |
Mass balance, % |
87 |
86 |
87 |
90 |
87 |
87 |
pH buffer phase |
2.6 |
2.6 |
2.5 |
2.5 |
2.5 |
2.5 |
Pow |
0.0084 |
0.0057 |
0.0034 |
0.0017 |
0.0019 |
0.0040 |
log Pow |
-2.08 |
-2.25 |
-2.47 |
-2.76 |
-2.72 |
-2.40 |
Average log Pow |
-2.16 |
-2.61 |
-2.56 |
|||
SD |
0.17 |
0.21 |
0.23 |
|||
RSD, % |
5.5 |
8.0 |
8.8 |
|||
Average log Pow experiments from 1 to 3: -2.45; SD = 0.25, RSD = 10%.
A significant dependency of the partition coefficient on the concentration could not be observed.
For comparison, the partition coefficient was calculated from solubilities in water and n-octanol (flask-method for estimation) at 20 °C.
Solubility in water: 793.4 g/L
Solubility in n-octanol: two measurements, 4.834 (A) and 5.013 mg/L (B)
Log Pow: -2.22 (A) and -2.20 (B); mean -2.21; in a good agreement with the shake-flask method.
Description of key information
log Pow = -2.5 at 20 °C, pH of the buffer phase 2.5-2.6
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.5
- at the temperature of:
- 20 °C
Additional information
The partition coefficient of the substance was determined according to OECD Guideline 107 and EU Method A.8 (shake flask method).
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