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EC number: 614-257-7 | CAS number: 68071-40-9
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:
- 09 Mar - 09 May 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- GLP guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- adopted in 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- adopted in 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Hess. Ministerium für Umwelt, Energie, Landwirtschaft und Verbraucherschutz,Wiesbaden, Germany
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Storage conditions: Ambient temperature (< 40 °C), keep container tightly closed, protected from sunlight
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 5.7
- Temp.:
- 20 °C
- Remarks on result:
- other: 96% by area of the test item's components
- Conclusions:
- The partition coefficient was determined in accordance to OECD 117. The logPow was determined to >5.7 at 20°C
- Executive summary:
The partition coefficient was determined in accordance to OECD 117. The logPow was determined to >5.7 at 20°C
Reference
Main test
After measurement of retention times tR, the log k values of
the reference items were plotted as a function of their log POW
values. The partition coefficient of the test item was obtained by
interpolating the calculated capacity factor on the calibration graph of
the reference items.
Table 1 – Retention time of dead time marker
|
1st run |
2nd run |
Mean value |
t0 (min) |
1.582 |
1.584 |
1.583 |
Table 2 – Retention times of the reference items (1st measurement)
Reference item |
tR |
k |
log k |
Log POW |
Acetanilide |
1.974 |
0.247 |
-0.607 |
1.0 |
4-methyl benzyl alcohol |
2.136 |
0.349 |
-0.457 |
1.6 |
Cinnamyl alcohol |
2.163 |
0.366 |
-0.436 |
1.9 |
Allyl phenyl ether |
3.227 |
1.039 |
0.016 |
2.9 |
Diphenyl ether |
4.267 |
1.696 |
0.229 |
4.2 |
Fluoroanthene |
7.326 |
3.628 |
0.560 |
5.1 |
Triphenyl amine |
8.372 |
4.289 |
0.632 |
5.7 |
The first measurement and the linear regression of the calibration graph leads to an equation for the log POW:
Equation 1: log POW = 3.589 . log k + 3.232
Correlation coefficient r = 0.9927
Table 3 – Retention times of reference items (2nd measurement)
Reference item |
tR |
k |
log k |
Log POW |
Acetanilide |
1.977 |
0.249 |
-0.604 |
1.0 |
4-methyl benzyl alcohol |
2.139 |
0.351 |
-0.454 |
1.6 |
Cinnamyl alcohol |
2.167 |
0.369 |
-0.433 |
1.9 |
Allyl phenyl ether |
3.231 |
1.041 |
0.017 |
2.9 |
Diphenyl ether |
4.272 |
1.699 |
0.230 |
4.2 |
Fluoroanthene |
7.324 |
3.627 |
0.560 |
5.1 |
Triphenyl amine |
8.384 |
4.296 |
0.633 |
5.7 |
The second measurement and the linear regression of the calibration graph leads to an equation for the log POW:
Equation 1: log POW = 3.598 . log k + 3.226
Correlation coefficient r = 0.9928
The log POW of the test item can be calculated for both measurements using the determined regression coefficients a and b. Table 4 to table 6 show the measured retention times of the components with > 10 area-% in the HPLC chromatograms and the calculated log POW values for both measurement series.
Table 4 – Retention times of the first component with 12 area-%
component |
tR |
k |
log k |
Log POW |
POW |
1st measurement |
11.865 |
6.495 |
0.813 |
6.149 |
1408402 |
2nd measurement |
11.886 |
6.509 |
0.813 |
6.154 |
1424056 |
Mean value |
6.15 |
1416229 |
|||
Standard deviation |
< 0.01 |
11069 |
|||
Table 5 – Retention times of the second component with 40 area-%
component |
tR |
k |
log k |
Log POW |
POW |
1st measurement |
12.327 |
6.787 |
0.832 |
6.217 |
1649083 |
2nd measurement |
12.530 |
6.802 |
0.833 |
6.221 |
1661789 |
Mean value |
6.22 |
1655436 |
|||
Standard deviation |
< 0.01 |
8985 |
|||
Table 6 – Retention times of the third component with 14 area-%
component |
tR |
k |
log k |
Log POW |
POW |
1st measurement |
23.942 |
14.124 |
1.150 |
7.360 |
22892654 |
2nd measurement |
23.985 |
14.152 |
1.151 |
7.363 |
23051076 |
Mean value |
7.36 |
22971866 |
|||
Standard deviation |
< 0.01 |
112021 |
|||
96% by area of the test item’s components have a higher retention time than the measured reference item with the highest partition coefficient (triphenyl amine). Therefore, 96% by area of the test item’s components have partition coefficients at 20 °C of
log POW > 5.7
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.7
- at the temperature of:
- 20 °C
Additional information
The partition coefficient was determined in accordance to OECD 117.
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