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EC number: 605-262-5 | CAS number: 161611-73-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- february 2016 - Juy 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- 1996
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 4,5-dichloro-2,2,4-trifluoro-5-(trifluoromethoxy)-1,3-dioxolane
- EC Number:
- 605-262-5
- Cas Number:
- 161611-73-0
- Molecular formula:
- C4F6Cl2O3 C4F6Cl2O3
- IUPAC Name:
- 4,5-dichloro-2,2,4-trifluoro-5-(trifluoromethoxy)-1,3-dioxolane
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- batch No.of test material: 15-TV09366 - BIN 5/2 BIS C607
- Expiration date of the batch: 31 October 2020
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: At room temperature
- Stability under test conditions: 31 October 2020
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Remarks on result:
- other: pH neutral
- Type:
- Pow
- Partition coefficient:
- 25 000
- Remarks on result:
- other: pH neutral
- Details on results:
- - Calculation of the Pow:
The Pow of the test item was calculated to be 5.4 x 10+2 (log Pow 2.7) using the Rekker calculation method.
- Calculation of the pka: No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated using the Perrin calculation method.
- HPLC method:
In the chromatogram of the test solution, one test item peak was observed.
The results of the HPLC method are given in Table 1.
The equation of the regression line was: log kâ = 0.296 x log Pow â 0.661 (r = 0.998, n = 12).
Any other information on results incl. tables
Table 1: Pow of the test item and reference substances
Substance |
tr,1 [min] |
tr,2 [min] |
mean tr (n=2) |
log Pow
|
Pow |
Formamide (t0) |
0.630 |
0.627 |
0.629 |
|
|
Toluene |
99.9% |
108-88-3 |
|
2.7 |
|
1,4-Dichlorobenzene |
99.9% |
106-46-7 |
|
3.4 |
|
1,2,4-Trichlorobenzene |
99.9% |
120-82-1 |
|
4.2 |
|
Dibenzyl |
99.9% |
103-29-7 |
|
4.8 |
|
Triphenylamine |
99.9% |
603-34-9 |
|
5.7 |
|
4,4â-DDT |
99.9% |
50-29-3 |
|
6.5 |
|
Test item |
3.380 |
3.379 |
3.380 |
4.4 |
2.5x104 |
Applicant's summary and conclusion
- Conclusions:
- The Pow and log Pow value of the test item at neutral pH was 2.5 x 10E4 and 4.4, respectively.
- Executive summary:
The partition coefficient of dichloro trifluoro methoxy dioxolane (CAS 161611 -73 -0) was determined using the HPLC method according to the OECD guideline 117 ( 2004) and in compliance with GLP principles.
The Pow and log Pow value of the test item at neutral pH was 2.5 x 10E4 and 4.4, respectively.
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