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EC number: 920-105-3 | CAS number: -
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:
- July-2016 - October 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Study conducted to standard guidelines and with GLP. Report well documented.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Identification: Rosin dimers, calcium, zinc salt
Appearance/Physical state: Pale brown crystalline solid
Batch: 179449
Purity: 100% (as UVCB)
Expiry date: 24 March 2017
Storage conditions: Approximately 4 °C, under nitrogen, in the dark - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.38
- Temp.:
- 22 °C
- pH:
- 5
- Details on results:
- Validation
The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 25 to 500 mg/L (n = 8). The results were satisfactory with a first order correlation coefficient (r) of 0.9995 being obtained. A second evaluation of the linearity of the detector response with respect to concentration was performed over the nominal concentration range of 2.5 to 300 mg/L (n = 11). The results were again satisfactory with a correlation coefficient (r) of 0.9996 being obtained. The recovery of analysis of the extraction procedure used for the aqueous phase samples was assessed and proved adequate for the test. At a fortified concentration of 0.65 mg/L, a mean percentage recovery of 81.8% was obtained (n = 3, range 75.8 to 90.8%, relative standard
deviation 9.73%). Reported sample solution concentrations for the aqueous phases have not been corrected for recovery of analysis.
The partition coefficient of salts is required by the shake-flask method at the pH within the environmentally relevant pH range of 5 to 9 at which solubility in n-octanol is maximized and thus the value of partition coefficient is maximized for risk assessment. Based on the presence of the acidic carboxylic acid functional groups on all components of the test item, the definitive test was performed at pH 5.0.
It was noted that a significant instrument response was achieved for the matrix blank solution on analysis, originating from the gradient elution method required for analysis of the test item and the partial UV absorbance of tetrahydrofuran at the analytical wavelength needed to monitor the test item. This had no impact on the integrity of the results reported, since incorporating the matrix blank solution into the relevant calibration plots automatically corrects for the blank response.
The partition coefficient of the test item has been determined to be 2.43 x 10^3 at pH 5.0 and 22.0 ± 0.5 °C, log10 Pow 3.38. - Conclusions:
- The partition coefficient of the test item has been determined to be 2.43 x 10^3 at pH 5.0 and 22.0 ± 0.5 °C, log10 Pow 3.38.
- Executive summary:
The octanol-water partition coeefficient for calcium zinc salts of oligomers of rosin was determined using the shake-flask method and according to OECD guideline 107. The partition coefficient of the test item has been determined to be 2.43 x 10^3 at pH 5.0 and 22.0 ± 0.5 °C, log10 Pow 3.38.
Reference
Table 3. The total weights (mg) and analyzed concentration (mg/L) of the respective phases.
Sample number |
Total Weight (mg)*
|
Organic Phase |
Aqueous Phase
|
Recovery (%) |
|||
Analyzed Concentration (mg/l) |
Weight (mg)† |
Analyzed Concentration (mg/l) |
Weight (mg)† |
pH |
|||
1 |
28.5 |
1.04 x 103 |
29.2 |
0.605 |
8.47 x 10-2 |
5.00 |
103 |
2 |
29.5 |
1.02 x 103 |
29.6 |
0.478 |
6.92 x 10-2 |
5.01 |
101 |
3 |
12.2 |
1.02 x 103 |
12.3 |
0.363 |
4.35 x 10-2 |
5.02 |
101 |
4 |
16.3 |
1.03 x 103 |
16.5 |
0.438 |
7.01 x 10-2 |
5.01 |
102 |
5 |
8.13 |
1.04 x 103 |
8.29 |
0.416 |
6.66 x 10-2 |
4.99 |
103 |
6 |
8.13 |
1.04 x 103 |
8.32 |
0.340 |
5.45 x 10-2 |
4.99 |
103 |
* From analysis of the stock solution.
† From analysis of the respective phase.
Table 4. The partition coefficient determined for each sample.
Sample number |
Organic/Aqueous Volume Ratio |
Partition coefficient |
Log10 Pow |
Mean Partition Coefficient |
1 |
1:5 |
1.73 x 103 |
3.24 |
1.93 x 103 |
2 |
2.14 x 103 |
3.33 |
||
3 |
1:10 |
2.82 x 103 |
3.45 |
2.59 x 103 |
4 |
2.35 x 103 |
3.37 |
||
5 |
1:20 |
2.49 x 103 |
3.40 |
2.77 x 103 |
Mean Pow: 2.43 x 103
Standard deviation: 477
Mean log10 Pow: 3.38
Description of key information
The octanol-water partition coeefficient for calcium zinc salts of oligomers of rosin was determined using the shake-flask method and according to OECD guideline 107. The partition coefficient of the test item has been determined to be 2.43 x 10^3 at pH 5.0 and 22.0 ± 0.5 °C, log10 Pow 3.38.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.38
- at the temperature of:
- 22 °C
Additional information
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