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EC number: 210-638-3 | CAS number: 620-40-6
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:
- from 2020-05-12 to 2020-06-16
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- The log Pow was found to be > 6.5 at 20 °C.
- Executive summary:
A study was conducted according to OECD Guideline 117 using the HPLC method. The retention time of the test item is outside of the calibration range. The extrapolation of the partition coefficient to a value outside the calibration range is not recommended. Thus, the partition coefficient of the test item at 20 °C can be estimated to be higher than the value of the reference item 4,4’-DDT: log Pow > 6.5.
Reference
After the measurements of the 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 can be obtained by interpolation of the calculated capacity factor on the calibration graph of the reference items.
Retention time of the dead time marker
| 1st run | 2nd run | mean value |
t0 (min) | 2.679 | 2.678 | 2.679 |
Retention times of the reference items (1st measurement)
reference item | tR | k | log k | log Pow |
Acetanilide | 3.345 | 0.249 | -0.604 | 1.0 |
4-Methyl benzyl alcohol | 3.612 | 0.349 | -0.458 | 1.6 |
Cinnamyl alcohol | 3.664 | 0.368 | -0.434 | 1.9 |
Allyl phenyl ether | 5.502 | 1.054 | 0.023 | 2.9 |
Diphenyl ether | 7.321 | 1.733 | 0.239 | 4.2 |
Fluoranthene | 12.940 | 3.831 | 0.583 | 5.1 |
4,4’-DDT | 17.601 | 5.571 | 0.746 | 6.5 |
The first measurement and the linear regression of the calibration graph leads to an equation for the log Pow of:
log Pow = 3.739 log k + 3.264, r = 0.9879
Retention times of the reference items (2nd measurement)
reference item | tR | k | log k | log Pow |
Acetanilide | 3.347 | 0.250 | -0.603 | 1.0 |
4-Methyl benzyl alcohol | 3.615 | 0.350 | -0.456 | 1.6 |
Cinnamyl alcohol | 3.666 | 0.369 | -0.433 | 1.9 |
Allyl phenyl ether | 5.507 | 1.056 | 0.024 | 2.9 |
Diphenyl ether | 7.327 | 1.735 | 0.239 | 4.2 |
Fluoranthene | 12.942 | 3.832 | 0.583 | 5.1 |
4,4’-DDT | 17.635 | 5.584 | 0.747 | 6.5 |
The second measurement and the linear regression of the calibration graph leads to an equation for the log Pow of:
log Pow = 3.742 log k + 3.260, r = 0.9879
With the determined regression coefficients a and b, the log Pow of the test item can be calculated for both measurements.
Retention times of the test item
test item | tR | k | log k | log Pow | Pow |
1st measurement | 24.905 | 8.298 | 0.919 | 6.70 | 5012435 |
2nd measurement | 25.605 | 8.559 | 0.932 | 6.75 | 5614569 |
mean value | 6.72 | 5313502 | |||
standard deviation | 0.02 | 301067 | |||
According to Regulation (EC) No. 440/2008 method A.8., Regulation (EC) 2016/266 method A.24. and OECD Test Guideline 117 an extrapolation of the partition coefficient to a value outside the calibration range is not recommended. Thus, the partition coefficient of the test item at 20 °C can be estimated to be higher than the value of the reference item 4,4’-DDT: log Pow > 6.5
Description of key information
The log Pow was found to be > 6.5 at 20 °C (reference 4.7-1).
Key value for chemical safety assessment
Additional information
A study was conducted according to OECD Guideline 117 using the HPLC method. The retention time of the test item is outside of the calibration range. The extrapolation of the partition coefficient to a value outside the calibration range is not recommended. Thus, the partition coefficient of the test item at 20 °C can be estimated to be higher than the value of the reference item 4,4’-DDT: log Pow > 6.5.
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