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EC number: 206-585-0 | CAS number: 355-42-0
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- October 2018 - March 2019
- 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:
- 2 019
- Report date:
- 2019
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- Deviations:
- yes
- Remarks:
- High volatility of the test item made HPLC impossible to perform. QSAR calculation performed.
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- Deviations:
- yes
- Remarks:
- High volatility of the test item made HPLC impossible to perform. QSAR calculation performed.
- Qualifier:
- according to guideline
- Guideline:
- other: • EC Technical Guidance Document on Risk Assessment Part III Chapter 4.3: Use of (Quantitative) Structure Activity Relationships ((Q)SARs) - Soil and Sediment Sorption. 2003.
- Deviations:
- not specified
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: QSAR
- Media:
- other: Not specified
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
- Radiolabelling:
- no
Study design
HPLC method
- Details on study design: HPLC method:
- 8.2. Performance of the Study
The principle of the test method is similar to that of the OECD guideline no. 117: "Partition coefficient (n-octanol/water), high performance liquid chromatography (HPLC) method". While passing through the column along with the mobile phase the test item interacts with the stationary phase. As a result of partitioning between mobile and stationary phases, the test item is retarded. The dual composition of a cyanopropyl stationary phase, having polar and non-polar sites allows for interaction of polar and non-polar groups of a molecule in a similar way as is the case for organic matter in soil or sewage sludge matrices. This enables the relationship between the retention time on the column and the Koc on organic matter to be established.
According to the guidelines, the determination of the Koc for test items that are ionized for at least 10% within pH 5.5 to 7.5 should be performed with both the ionized and non-ionized form. Therefore, the pKa values of the test item were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA). Based on the calculations, the HPLC method was performed at neutral pH.
8.3. Analytical Method
8.3.1. Analytical Conditions
Instrument Acquity UPLC system
(Waters, Milford, MA, USA)
Detector Acquity UPLC PDA detector (Waters)
Detector Acquity Refractive Index detector (Waters)
Column temperature 35°C 1°C
Injection volume 5 µL
Mobile phase 55/45 (v/v) methanol/water
Flow 0.4 mL/min
UV detection 210 nm
RI detection
Temperature 30°C
Sensitivity 4
Time constant 1.0 seconds
8.3.2. Preparation of Solutions
Test Solution I
A 16 g/L stock solution of the test item prepared in methanol proved not possible.
Test Solution II
A 7.7 g/L stock solution of the test item was prepared in tetrahydrofuran. The stock solution was diluted to obtain an end solution of 55/45 (v/v) tetrahydrofuran/water. The final concentration of the test item solution was 768 mg/L.
The test item blank solution was 55/45 (v/v) tetrahydrofuran/water.
Test Solution III
A 14.9 g/L stock solution of the test item was prepared in tetrahydrofuran. The stock solution was diluted to obtain an end solution of 55/45 (v/v) tetrahydrofuran/water. The final concentration of the test item solution was 745 mg/L.
The test item blank solution was 55/45 (v/v) tetrahydrofuran/water.
8.3.3. Sample Injections
Test item solutions and blank solutions were analyzed by single injection.
Batch equilibrium or other method
- Analytical monitoring:
- yes
- Computational methods:
- The adsorption coefficient was calculated using a QSAR for hydrophobic substances. The following correlation was used:
Log Koc =0.81 * log Kow + 0.10
Results and discussion
Adsorption coefficient
- Key result
- Type:
- log Koc
- Value:
- >= 3.7 dimensionless
- pH:
- 7
- Temp.:
- 20 °C
- Remarks on result:
- not determinable because of methodological limitations
- Remarks:
- Koc extrapolated from the Kow which was estimated based on a result estimated for water solubility. low reliability
Results: HPLC method
- Details on results (HPLC method):
- 8.4.2. Koc HPLC Method
Using analytical method with PDA detector (set at 210 nm), no test substance peak was observed in the chromatogram of the test substance solution (Test Solution II). Therefore, analytical method with Refractive Index detector was tested. Again, no test substance peak was observed in the chromatogram of the test substance solution (Test Solution III).
From this, it was concluded that the HPLC method cannot be used for the determination of the Koc of Tétradécafluorohexane.
Any other information on results incl. tables
1.1.1. pKaValues
No pKavalues for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
As an alternative, the adsorption coefficient was calculated using a QSAR for hydrophobic substances. The following correlation was used:
Log Koc=0.81 * log Kow+ 0.10
Using log Powvalues of ≥ 4.5 for Tétradécafluorohexane (calculated during project 20150521), this resulted in log Kocvalue of ≥ 3.7(Koc≥5.0 x 103).
Based on this, it was concluded that the log Kocof Tétradécafluorohexane is ≥ 3.7 and that a more accurate determination of the adsorption coefficient is not possible.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Remarks:
- Koc extrapolated from the Kow which was estimated based on a result estimated for water solubility. low reliability.
- Conclusions:
- The log Koc value of the test substance is ≥ 3.7 (Koc ≥ 5.0 x 103).
- Executive summary:
The objective of this study was to determine physico-chemical properties for Tétradécafluorohexane.
The summary of the results is listed below:
Information
Guideline(s)
Result
Comment
Adsorption coefficient
EC C.19
OECD 121log Koc: ≥ 3.7
Based on QSAR calculation
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