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EC number: 616-632-0 | CAS number: 78564-87-1
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:
- September 13, 2021 - September 16, 2021
- 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:
- EC No. 2016/266
- 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:
- 5.8
- Temp.:
- 20 °C
- pH:
- 6
- Conclusions:
- The partition coefficient n-octanol/water of the test item was determined to be: log Pow = 5.8
- Executive summary:
The partition coefficient n-octanol/water of the test item was determined according to the HPLC method (European Commission Regulation (EC) No. 440/2008 and No. 2016/266, method A.24. and OECD 117 (2004)).
It was found to be: log POW = 5.8
Reference
Individual results:
Calculation of the partition coefficient log POW:
The program KOWWIN (part of EPI Suite) was used for calculating the log POW of the test item. The calculated value was 5.8.
Therefore, according to the guidelines, the partition coefficient n-octanol/water of the test item at room temperature was determined by the HPLC method.
HPLC method:
According to the certificate of analysis the test item contained two main constituents. Therefore, the evaluation was performed for both constituents and a weighted average log Pow was calculated. The results from the HPLC method are summarized in Table 2 to Table 7.
Table 2: Determination of the dead time t0
Dead time marker | tR / min 1st injection | tR / min 2nd injection | tR / min |
Thiourea | 1.041 | 1.043 | 1.042 |
Table 3: Calibration data 1st injection
Calibration substance | tR / min | k | log k | log POW 1) |
2-Butanone | 1.247 | 0.20 | -0.71 | 0.3 |
Acetanilide | 1.323 | 0.27 | -0.57 | 1.0 |
Cinnamyl alcohol | 1.594 | 0.53 | -0.28 | 1.9 |
2,6-Dichlorobenzonitrile | 2.067 | 0.98 | -0.01 | 2.6 |
Allyl phenyl ether | 3.066 | 1.94 | 0.29 | 2.9 |
Benzophenone | 2.739 | 1.63 | 0.21 | 3.2 |
Cumene | 5.792 | 4.56 | 0.66 | 3.7 |
Diphenyl ether | 5.247 | 4.04 | 0.61 | 4.2 |
Fluoranthene | 10.794 | 9.36 | 0.97 | 5.1 |
4,4’-DDT | 28.095 | 25.96 | 1.41 | 6.5 |
1) OECD guideline 117, adopted 2004
Regression:
logPOW = a + b logk
Parameters:
a = 2.4331
b = 2.727
r2 = 0.9802
Table 4: log POW of the test item – 1st injection
| tR / min | k | log k | log POW |
Test item peak 1 | 17.248 | 15.55 | 1.19 | 5.68 |
Test item peak 2 | 21.679 | 19.81 | 1.30 | 5.97 |
Table 5: Calibration data 2nd injection
Calibration substance | tR / min | k | log k | log POW 2) |
2-Butanone | 1.254 | 0.20 | -0.69 | 0.3 |
Acetanilide | 1.335 | 0.28 | -0.55 | 1.0 |
Cinnamyl alcohol | 1.623 | 0.56 | -0.25 | 1.9 |
2,6-Dichlorobenzonitrile | 2.094 | 1.01 | 0.00 | 2.6 |
Allyl phenyl ether | 3.061 | 1.94 | 0.29 | 2.9 |
Benzophenone | 2.719 | 1.61 | 0.21 | 3.2 |
Cumene | 5.786 | 4.55 | 0.66 | 3.7 |
Diphenyl ether | 5.279 | 4.07 | 0.61 | 4.2 |
Fluoranthene | 10.844 | 9.41 | 0.97 | 5.1 |
4,4’-DDT | 28.308 | 26.17 | 1.42 | 6.5 |
2) OECD guideline 117, adopted 2004
Regression:
logPOW = a + b logk
Parameters:
a = 2.4074
b = 2.754
r2 = 0.9813
Table 6: log POW of the test item – 2nd injection
| tR / min | k | log k | log POW |
Test item peak 1 | 17.371 | 15.67 | 1.20 | 5.70 |
Test item peak 2 | 21.841 | 19.96 | 1.30 | 5.99 |
The results of the 1st and 2nd determination are summarized in Table 7.
Table 7: log POW of the test item – summary
Test item |
| log POW |
| Peak area / % |
1st injection | 2nd injection | Mean value | ||
Peak 1 | 5.68 | 5.70 | 5.69 | 55.0 |
Peak 2 | 5.97 | 5.99 | 5.98 | 44.8 |
The weighted average log Pow was calculated according to the equationgiven in OECD 117 and was determined to be:
log POW = 5.8
Description of key information
The partition coefficient n-octanol/water of the test item was determined to be: log POW = 5.8
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.8
- at the temperature of:
- 20 °C
Additional information
The partition coefficient n-octanol/water of the test item was determined according to the HPLC method (European Commission Regulation (EC) No. 440/2008 and No. 2016/266, method A.24. and OECD 117 (2004)).
It was found to be: log POW = 5.8
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