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EC number: 217-288-0 | CAS number: 1800-91-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2010
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with generally accepted scientific standards and described in sufficient detail
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- yes
- Remarks:
- 1) Some details on the experimental procedure are missing (e.g. test T, inital amount of test substance introduced in the test vessels); 2) Mixing phase obtained by stirring rather than shaking; 3) No duplicate runs performed for the ratio 1:2 and 2:1.
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Type:
- log Pow
- Partition coefficient:
- 5.24
- Conclusions:
- Average of the Log Pow was experimentaly determined to be 5.24 +/- 0.16
- Executive summary:
In this study, the partition coefficient Pow was investigated with a method similar to the OECD TG 107.
Three different ratios of the two phases (1:1, 2:1 and 1:2) were performed in this test to determine the concentration in test item 1,6-Divinylperfluorohexane in both octanol and water phases.
The average of the Log Pow experimentally obtained was 5.24 +/- 0.16.
The value is slightly overstimated as the Kow calculation was based on the ratio of concentrations expressed as mg/kg rather than mg/L.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From 03 October 2012 to 30 January 2013
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Study performed according to the OECD Testing Guideline and GLP compliant.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- yes
- Remarks:
- But this deviation does not affect the outcome of the study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.18
- Temp.:
- 20 °C
- pH:
- 5.5
- Remarks on result:
- other: Mean of 6 determinations
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.99
- Temp.:
- 20 °C
- Remarks on result:
- other: Mean of 4 determinations performed using the same volume of octanol in each measurement.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.046
- Temp.:
- 20 °C
- Remarks on result:
- other: Ratio of octanol/water 1:1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.021
- Temp.:
- 20 °C
- Remarks on result:
- other: Ratio of octanol/water 1:1
- Type:
- log Pow
- Partition coefficient:
- 3.91
- Temp.:
- 20 °C
- Remarks on result:
- other: Ratio of octanol/water 1:2
- Type:
- log Pow
- Partition coefficient:
- 3.978
- Temp.:
- 20 °C
- Remarks on result:
- other: Ratio of octanol/water 1:2
- Type:
- log Pow
- Partition coefficient:
- 4.561
- Temp.:
- 20 °C
- Remarks on result:
- other: Ratio of octanol/water 2:1
- Type:
- log Pow
- Partition coefficient:
- 4.572
- Temp.:
- 20 °C
- Remarks on result:
- other: Ratio of octanol/water 2:1
- Conclusions:
- The mean of the experimental Log Pow obtained was higher than 3.99 at 20°C and at pH 5.5.
- Executive summary:
The partition coefficient (n-octanol/water) of the1,6-Divinylperfluorohexane was evaluated according to the method A.8. Commission Regulation (EC) No 440/2008 and the OECD Guideline 107. The study was compliant with the GLP.
An about 3120 ug/mL solution was prepared. Three tests using different ratios of the two phases (1:1, 1:2 and 2:1) were performed. For each ratio, duplicate test vessels were prepared. The test vessels were shaken for two hours on a mechanical shaker; that time elapsed, the two phases were separated and then analyzed using the GC coupled with an ECD detector.
The whole procedure was conducted at room temperature (ca. 20°C) and the pH value of the aqueous phases was 5.5.
From the experimental data obtained, the behaviour of the test item seems to be influenced by the amount of n-octanol. The Pow values for the ratios 1:1 and 1:2, where the n-octanol volume is 50 mL, are maintained quite constant, while a higher Pow value was found for the ratio 2:1, where the n-octanol volume is 100 mL.
The mean of the experimental Log Pow obtained was 4.18.
Referenceopen allclose all
The Octanol/Water partition coefficient Log Pow was calculated using the concentration ratio 1,6-Divinylperfluorohexane in Octanol and Water logarithm: Pow =log (ConcOctanol/Cone. H20)
Table 1 : Results:
| mg/Kg 1,6-Divinylperfluorohexane | |||
| H20 saturated | Octanol saturated | Log Pow | |
| ratio1:1 | 0,013 | 3085 | 5,37 |
| ratio1:1 | 0,015 | 3040 | 5,31 |
| ratio1:2 | 0,015 | 3765 | 5,27 |
| ratio2:1 | 0,03 | 3045 | 5 |
Linear calibration curve for n-octanol phases analysis:
| WSS1: 1.07 Mg/mL (peak area) | WSS2: 2.67 Mg/mL (peak area) | WSS3: 5.33 Mg/mL (peak area) | |
| 1st injection | 726766 | 1538339 | 3596017 |
| 2nd injection | 760129 | 1611716 | 3836699 |
| Mean | 743447 | 1675027 | 3716358 |
| Delta | -33364 | -73377 | -240682 |
| Delta (%) | -4.49% | -4.66% | -6.48% |
| Y= mx + q | Parameter m (slope) | Parameter q (intercept) | Parameter R²(correlation) |
| 707439 | -126959 | 0.98886 |
Linear calibration curve for aqueous phases analysis:
| WSS1: 53.3 ng/mL (peak area) | WSS2: 106.7 ng/mL (peak area) | WSS3: 266.7 ng/mL (peak area) | |
| 1st injection | 339836 | 834731 | 3088961 |
| 2nd injection | 346732 | 848328 | 3341931 |
| Mean | 343284 | 841530 | 3215446 |
| Delta | -6896 | -13597 | -252970 |
| Delta (%) | -2.01% | -7.62% | -7.87% |
| Y = mx +q | Parameter m (slope) | Parameter q (intercept) | Parameter R2(correlation) |
| 13777 | -493108 | 0.99369 |
Description of key information
The log of the partition coefficient of the test substance was determined in a key study performed with the Shake flask method according to recognized guidelines (OECD 107, EU Method A.8) and under GLP. The log Kow is determined to be 4.18 at 20°C.
A supporting not GLP-study is available, reporting a Log Kow of 5.24. The test was performed according to the principles of the OECD TG No. 107 although some deviations do not allow to consider it fully comparable to a guideline study and to appropriately interprete the results.
Altough the values obtained in the two studies differ, the results are consistent in showing that 1,6 -Divinylperfluorohexane has a high affinity for octanol.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.18
- at the temperature of:
- 20 °C
Additional information
The value obtained in the GLP study performed with the Shake flask method according to recognized guidelines (OECD 107, EU Method A.8) was chosen as the key value for chemical safety assessment because of its higher quality and reliability.
The supporting study is considered scientifically valid as it was performed according to the principles of guideline (OECD 107) but some deviations do not allow to consider it fully comparable to a guideline study and some details on the test conditions are missing, preventing to appropriately interprete the results:
- Mixing phase obtained by stirring rather than shaking;
- No duplicate runs performed for the ratio 1:2 and 2:1;
- Concentrations expressed as mg/kg rather than mg/L leading a slight overstimation of the reported Log Kow;
- Some details on the test procedure are missing (e.g., Test temperature; Inital amount of test substance introduced in the test vessels).
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