Registration Dossier
Registration Dossier
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EC number: 209-527-2 | CAS number: 584-03-2
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:
- 10 Apr 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- April 13, 2004
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- < 0.3
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Type:
- log Pow
- Partition coefficient:
- -0.53
- Remarks on result:
- other: ClogP v4.0 (BioByte Corp.)
- Remarks:
- QSAR results, no pH and no temperature reported.
- Type:
- log Pow
- Partition coefficient:
- -0.29
- Remarks on result:
- other: Kowwin v1.68 (U.S. Environmental Protection Agency)
- Remarks:
- QSAR results, no pH and no temperature reported.
Reference
Preliminary results
The preliminary presumption values of log POW for test item with the partition coefficient calculation software ClogP and Kowwin were -0.53 and -0.29, respectively.
Measurement results
|
Name |
tR |
k |
log k |
log POW |
Reference items |
Thiourea (for dead time: t0) |
2.05 |
Average t0 = 2.06 |
||
2.06 |
|||||
2-Butanone |
2.94 |
0.431 |
-0.366 |
0.3 |
|
2.94 |
0.431 |
-0.366 |
0.3 |
||
Benzyl alcohol |
4.16 |
1.024 |
0.010 |
1.1 |
|
4.17 |
1.029 |
0.012 |
1.1 |
||
4-Methylbenzyl alcohol |
6.48 |
2.153 |
0.333 |
1.6 |
|
6.48 |
2.153 |
0.333 |
1.6 |
||
Cinnamic alcohol |
7.77 |
2.781 |
0.444 |
1.9 |
|
7.76 |
2.776 |
0.443 |
1.9 |
||
Anisole |
13.45 |
5.545 |
0.744 |
2.1 |
|
13.46 |
5.550 |
0.744 |
2.1 |
||
Allyl phenyl ether |
31.70 |
14.426 |
1.159 |
2.9 |
|
31.70 |
14.426 |
1.159 |
2.9 |
||
Test item |
2.35 |
- |
- |
<0.3 |
|
2.35 |
- |
- |
<0.3 |
||
Average: |
<0.3 |
||||
t0: Dead time (min)
tR: Retention time (min)
k (capacity factor) = (tR - t0) / t0
Regression equation of regression line in measurement conditions:
log POW = 1.645 * log k + 1.012
r = 0.992
Partition coefficient of test item:
log POW <0.3
The retention time of test item was less than that of reference items (2-Butanone: log POW = 0.3). The log POW of test item was regarded as less than 0.3.
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.3
- at the temperature of:
- 25 °C
Additional information
Whole value for Log Pow is presented above for use in Chesar. However the value of the test substance was less than 0.3.
In the HPLC method the retention time of test item was less than those of reference items; the log POWof test item was therefore regarded as lower than the minimum partition coefficient of the reference items (2-Butanone, log POW= 0.3).
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