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EC number: 212-216-4 | CAS number: 770-05-8
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- 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)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: ultra-performance liquid chromatography
- Type:
- Pow
- Partition coefficient:
- ca. 0.003
- Temp.:
- 20.1 °C
- pH:
- ca. 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -2.6
- Temp.:
- 20.1 °C
- pH:
- ca. 7
- Conclusions:
- The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of Octopamine hydrochloride.
The Pow value of the test item was 2.5 x 10-3. It corresponds with a log Pow value of -2.6.
Reference
Calculation Method
PowCalculation
The Powof the test item was calculated to be 6.8 x10-1(log Pow-0.17) using the Rekker calculation method.
pKaValues
The pKavalues in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test item were calculated using the Perrin calculation method. The results are given in Table 7.
Table 7
pKa Values of the Test Item
Acidic |
Basic |
||
Phenol |
pKa9.6 |
RCH2NH3+ |
pKa10.2 |
Preliminary Test
The content of test item dissolved in the n-octanol sample was 0.881 g/L.
Shake Flask Method
The results of the shake flask method are given inTable 8 and Table 9.
The analyzed concentration of the stock solution was 3.70 g/L. Based on this the nominal quantity of the test item in the test samples was 7.41 mg. The recoveries were determined according to this value.
The log Powvalues were within the criterion range of ± 0.3 log units. The Powand log Powof the test item is given as the mean value of all measurements.
No test item was detected in the pretreated samples from the blank mixture.
The pH of the blank samples was both pH 7.0.
Table 8
Powof the Test Item
Ratio [v:v] |
Analyzed concentration |
Pow |
log Pow |
pH |
||
n-octanol [g/L] |
0.1M buffer pH 7 [g/L] |
individual |
mean |
|||
1:1 |
0.00311 |
1.22 |
2.5´10-3 |
2.5´10-3 |
-2.6 |
6.9 |
|
0.00311 |
1.21 |
2.5´10-3 |
|
-2.6 |
7.0 |
1:2 |
0.00231 |
0.913 |
2.5´10-3 |
|
-2.6 |
7.0 |
|
0.00231 |
0.911 |
2.5´10-3 |
|
-2.6 |
6.9 |
2:1 |
0.00460 |
1.81 |
2.5´10-3 |
|
-2.6 |
6.9 |
|
0.00459 |
1.82 |
2.5´10-3 |
|
-2.6 |
6.9 |
Mean |
2.5´10-3 |
|
-2.6 |
|
||
Standard deviation |
1.8´10-5 |
|
|
|
||
1Estimated value, calculated by extrapolation of the calibration curve.
Table 9
Recoveries
Ratio [v:v] |
Analyzed quantity |
Recovery [%] |
||
n-octanol [mg] |
0.1M buffer pH 7 [mg] |
total [mg] |
||
1:1 |
0.0181 |
7.34 |
7.42 |
99 |
|
0.0181 |
7.29 |
7.32 |
99 |
1:2 |
0.00911 |
7.30 |
7.32 |
99 |
|
0.00911 |
7.29 |
7.32 |
98 |
2:1 |
0.0368 |
7.24 |
7.28 |
98 |
|
0.0367 |
7.29 |
7.33 |
99 |
1Estimated value, calculated by extrapolation of the calibration curve.
2Estimated value, since the analyzed concentration in the n-octanol phase was an estimated value.
Description of key information
The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of Octopamine hydrochloride. The Powvalue of the test item was 2.5x10-3. It corresponds with a log Powvalue of -2.6.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.6
- at the temperature of:
- 20.1 °C
Additional information
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