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EC number: 206-585-0 | CAS number: 355-42-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- November 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Remarks:
- estimation method
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- Remarks:
- estimation method
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- Remarks:
- estimation method
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Tetradecafluorohexane
- EC Number:
- 206-585-0
- EC Name:
- Tetradecafluorohexane
- Cas Number:
- 355-42-0
- Molecular formula:
- C6F14
- IUPAC Name:
- tetradecafluorohexane
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- batch
Study design
- Analytical method:
- gas chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- Pow
- Partition coefficient:
- >= 3 000
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other: Estimation method
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 4.5
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Estimation method
- Details on results:
- 10.5. Results
10.5.1. Calculation Method
Pow Calculation
The Pow of the test item was calculated to be 2.34 105 (log Pow 5.37) using the Rekker calculation method.
pKa Values
The test item does not contain any acidic or basic groups in the molecular structure.
10.5.2. Estimation method
Based on the calculated partition coefficient, the Shake flask method was considered not applicable. The HPLC method is not applicable since there are no suitable reference compounds available for this test item. Therefore the Estimation method was considered to be the most appropriate method. The solubility of the test item in n-octanol was determined in this chapter. The solubility of the test item in water was determined in chapter 9.
10.5.2.1. Determination of n-octanol solubility
Preliminary test
The content of test item dissolved in the n-octanol sample was 1.43 g/L.
Main study
The results for the samples taken at 24, 48 and 72 hours are given in Table 5. The concentrations analysed were corrected for the mean concentration measured in blank octanol.
Concentration in the test samples increased with the stirring time. Based on the results, n-octanol solubility of the test item is reported to be ≥3.0 g/L. Stirring time was not
prolonged to obtain equilibrium since it would not result in an accurate value for the partition coefficient because water solubility could not be determined accurately and was reported as a less than or equal to value.
The Pow value of the test item at 20°C calculated as the quotient of the solubility in n-octanol (≥ 3.0 g/L) and water (≤0.1 mg/L ) was ≥ 3.0 104.
Any other information on results incl. tables
Table 5
Main study - n-octanol solubility of the test substance
Stirring time
[hours] |
Analysed concentration [mg/g] |
Analysed concentration corrected [mg/g] |
Analysed concentration corrected [g/l] |
MD
[%] |
72 |
0.171 |
|
|
|
(blank) |
0.174 |
|
|
|
|
0.136 |
|
|
|
24 |
2.86 |
2.70 |
2.24 |
341 |
|
2.53 |
2.37 |
1.97 |
|
|
2.80 |
2.64 |
2.19 |
|
48 |
3.25 |
3.09 |
2.56 |
172 |
|
3.00 |
2.84 |
2.36 |
|
|
3.42 |
3.26 |
2.71 |
|
72 |
3.79 |
3.63 |
3.01 |
|
|
3.86 |
3.70 |
3.07 |
|
|
3.71 |
3.55 |
2.95 |
|
1 Based on results of 24, 48 and 72 hours stirred samples.
2 Based on results of 48 and 72 hours stirred samples.
Applicant's summary and conclusion
- Conclusions:
The estimation method was applied for the determination of the partition coefficient (Pow) of Tétradécafluorohexane.
The Pow value of the test item at 20°C was ≥ 3.0 x 10^4. It corresponds with a log Pow value of ≥ 4.5
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