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Physical & Chemical properties

Partition coefficient

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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

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
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

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
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.

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).