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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:
- 27 Sep - 07 Oct 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- April 13, 2004
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- > 7.5
- Temp.:
- 25 °C
- Remarks on result:
- other: Performed at acid pH; for more information see "Any other information on materials and methods incl. tables"
Reference
Results for high molecular weight components
Name | tR (min) | k | log k | log Pow |
Reference substance |
| |||
Formamide (for dead time, t0) | 3.23 | - | - | - |
Acetophenone | 3.50 | 0.08 | -1.10 | 1.7 |
1-Naphthol | 3.97 | 0.23 | -0.64 | 2.7 |
4-Phenylphenol | 4.26 | 0.32 | -0.49 | 3.2 |
Biphenyl | 5.24 | 0.62 | -0.21 | 4.0 |
Diphenyl ether | 5.66 | 0.75 | -0.12 | 4.2 |
Triphenylamine | 6.98 | 1.16 | 0.06 | 5.7 |
Test substance |
| |||
Peak 1 (400) * | 5.21 | 0.61 | -0.21 | 4.2 *** |
5.20 | 0.61 | -0.21 | 4.2 *** | |
Peak 2 (500) * | 7.92 | -- | -- | >5.7 *** |
7.91 | -- | -- | >5.7 *** | |
Peak 3 (650) * | 8.88 | -- | -- | >5.7 (5.7) **** |
| 8.88 | -- | -- | >5.7 (5.7) **** |
Peak 4 (800) * | 24.46 | -- | -- | >5.7 (7.5) **** |
24.49 | -- | -- | >5.7 (7.5) **** | |
Peak 5 (950)* | 26.65 | -- | -- | >5.7 (7.6) **** |
26.69 | -- | -- | >5.7 (7.6) **** | |
Peak 6 (1200) * | 30.69 | -- | -- | >5.7 (7.8) **** |
30.73 | -- | -- | >5.7 (7.8) **** | |
Peak 7 (1700<) *, ** | 177.57 | -- | -- | >5.7 (10.4) **** |
182.32 | -- | -- | >5.7 (10.4) **** |
* Peaks of test substance on the chromatogram were divided into 7, as peaks 1 to 7. Each of peaks 1 to 7 was analyzed by LC/MS, and the approximate value of major molecular weight (in parenthesis) was obtained.
** No ions above m/z 1750 were detected using either ESI or APCI. More suitable ionization methods, such as MALDI, may be required for analyses of polymers.
*** More accurate values for log Pow are given in the next table (Results for low molecular weight components).
**** Values in parenthesis were obtained from the retention time (tR) by extrapolation.
t0: Dead time (min)
tR: Retention time (min)
k: Capacity factor, k = (tR - t0) / t0
Results for low molecular weight components
Name | tR (min) | k | Log k | log Pow |
Reference substance |
|
|
|
|
Formamide (for dead time, t0) | 4.90 | - | - | - |
2-Butanon | 5.47 | 0.12 | -0.92 | 0.3 |
Acetanilide | 5.60 | 0.14 | -0.85 | 1.0 |
Benzonitrile | 6.18 | 0.25 | -0.59 | 1.6 |
Phenylacetonitrile | 6.08 | 0.24 | -0.62 | 1.6 |
1-Naphthol | 7.22 | 0.47 | -0.33 | 2.7 |
Triphenylamine | 17.88 | 2.65 | 0.42 | 5.7 |
Test substance * |
|
|
|
|
Components of m/z 200-300 | -- | -- | -- | -- |
-- | -- | -- | -- | |
One of the components of m/z 300-400 | 14.85 | 2.03 | 0.31 | 5.2 |
14.49 | 1.96 | 0.29 | 5.2 | |
The other components of m/z 300-400 | 17.88 < tR < 20.03 | -- | -- | 5.7 < log Pow < (5.9) *** |
17.88 < tR < 19.42 | -- | -- | 5.7 < log Pow < (5.9) *** | |
One of the components of m/z 400-500 | 16.93 | 2.46 | 0.39 | 5.6 |
16.68 | 2.40 | 0.38 | 5.5 | |
The other components of m/z 400-500 | 17.88 < tR < 30.71 | -- | -- | 5.7 < log Pow < (6.8) *** |
17.88 < tR < 30.05 | -- | -- | 5.7 < log Pow < (6.8) *** | |
Components of m/z 500-600 | 17.88 < tR < 30.40 | -- | -- | 5.7 < log Pow < (6.8) *** |
17.88 < tR < 30.05 | -- | -- | 5.7 < log Pow < (6.8) *** | |
Components of m/z 600-700 | 17.88 < tR < 241.30 | -- | -- | 5.7 < log Pow < (10.6) *** |
17.88 < tR < 236.78 | -- | -- | 5.7 < log Pow < (10.6) *** | |
Components of m/z 700-800 | > 228.65 | -- | -- | > 5.7 ** |
> 225.80 | -- | -- | > 5.7 ** | |
Components of m/z 800-900 | -- | -- | -- | > 5.7 ** |
-- | -- | -- | > 5.7 ** | |
Components of m/z 900-1000 | -- | -- | -- | > 5.7 ** |
-- | -- | -- | > 5.7 ** |
* No peaks were detected between m/z 40 and 300, suggesting the absence of corresponding components. Peaks of m/z 800 to 1000 did not elute within the measurement time.
** More accurate values for log Pow are given in the previous table (Results for high molecular weight components).
*** Values in parenthesis were obtained from the retention time (tR) by extrapolation.
t0: Dead time (min)
tR: Retention time (min)
k: Capacity factor, k = (tR - t0) / t0
Results for the test substance as a whole
Name | log Pow (mean) |
Test substance as a whole (Mn = 1130, Mw = 1381) | >7.5 * |
| >7.5 * |
* Values considering the extrapolated log Pow for peaks 4 to 7 of high molecular weight components. The approximate values of major molecular weight and the extrapolated log Pow for peaks 4 to 7 are 800 to >1700, and 7.5 to 10.4, respectively.
Regression line and equation for high molecular weight components
Regression equation: log Pow = 3.17 x log k + 4.90
Correlation coefficient: R = 0.965
Range of the regression line: 3.50 ≤ tR ≤ 6.98
Regression line and equation for low molecular weight components
Regression equation: log Pow = 3.90 x log k + 4.03
Correlation coefficient: R = 0.997
Range of the regression line: 5.47 ≤ tR ≤ 17.88
Partition Coefficient (n-octanol/water) of the test substance
Test substance | Measured log Pow value | Measured log Pow value | Mean log Pow |
Components of m/z 40-300 | -- * | -- * | -- * |
One of the components of m/z 300-400 | 5.2 | 5.2 | 5.2 |
The other components of m/z 300-400 | 5.7 < log Pow < (5.9) ** | 5.7 < log Pow < (5.9) ** | 5.7 < log Pow < (5.9) ** |
One of the components of m/z 400-500 | 5.6 | 5.5 | 5.6 |
The other components of m/z 400-500 | 5.7 < log Pow < (6.8) ** | 5.7 < log Pow < (6.8) ** | 5.7 < log Pow < (6.8) ** |
Components of m/z 500-600 | 5.7 < log Pow < (6.8) ** | 5.7 < log Pow < (6.8) ** | 5.7 < log Pow < (6.8) ** |
Components of m/z 600-700 | 5.7 < log Pow < (10.6) ** | 5.7 < log Pow < (10.6) ** | 5.7 < log Pow < (10.6) ** |
m/z 800 **** | >5.7 (7.5) ** | >5.7 (7.5) ** | >5.7 (7.5) ** |
m/z 950 **** | >5.7 (7.6) ** | >5.7 (7.6) ** | >5.7 (7.6) ** |
m/z 1200 **** | >5.7 (7.8) ** | >5.7 (7.8) ** | >5.7 (7.8) ** |
m/z >1700 **** | >5.7 (10.4) ** | >5.7 (10.4) ** | >5.7 (10.4) ** |
Mean for the test substance as a whole (Mn=1130, Mw=1381) | >7.5 *** | >7.5 *** | >7.5 *** |
* Not detected.
** Values in parenthesis were obtained from the retention time (tR) by extrapolation.
*** Values considering the extrapolated log Pow of 7.5 to 10.4, corresponding to the major peaks with approximate m/z of 800 to >1700, respectively.
**** Approximate value for major peak.
Discussion
The test substance is UVCB substance consisting of adipic acid, 2,2-bis(hydroxymethyl)propane1,3-diol, and oleic acid. The molecular weight distribution calculated by GPC showed that the test substance consists of high (Mn=2043, Mw=2297) and low (Mn=940, Mw=966) molecular weight components, which resulted in Mn=1130 and Mw=1381 as a whole.
The values of log Pow for high and low molecular weight components were determined by HPLC and by LC/MS, respectively. According to the test results, the log Pow for one of the components between m/z 300 and 400 was determined to be 5.2, and that between m/z 400 and 500 was determined to be 5.6. Since the repeatability (difference between two measurements) was less than the given limit of ±0.1, the test was considered to be valid. No ions were detected between m/z 40 and 300.
The log Pow for components with higher molecular weight could not be obtained, because their retention times were out of the regression range, i.e., they eluted slower than triphenylamine, the reference substance with log Pow=5.7. Accordingly, it was confirmed that the Pow of the component, having a molecular weight of at least 500 or greater, was larger than 5.7. The average log Pow for the test substance as a whole (Mn=1130, Mw=1381) was determined to be >7.5 by extrapolation.
Description of key information
log Pow > 7.5 at 25 °C (OECD 117, HPLC method)
Key value for chemical safety assessment
Additional information
The test substance is of UVCB nature. The values of log Pow for high and low molecular weight components were determined by HPLC and by LC/MS, respectively. The log Pow for one of the components between m/z 300 and 400 was determined to be 5.2, and that between m/z 400 and 500 was determined to be 5.6. The log Pow for components with higher molecular weight was confirmed to be > 5.7, because they eluted slower than triphenylamine, the reference substance with the highest log Pow (i.e. 5.7). The average log Pow for the test substance as a whole was determined to be >7.5 by extrapolation.
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