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EC number: 254-751-6 | CAS number: 40018-26-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2004-07-02 to 2004-11-25
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 005
- Report date:
- 2005
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 27 July1995.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1,4-dithiane-2,5-diol
- EC Number:
- 254-751-6
- EC Name:
- 1,4-dithiane-2,5-diol
- Cas Number:
- 40018-26-6
- Molecular formula:
- C4H8O2S2
- IUPAC Name:
- 1,4-dithiane-2,5-diol
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: approximately 4°C, in the dark
Study design
- Analytical method:
- gas chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.53
- Temp.:
- 22.8 °C
- pH:
- 6.3
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.276
- Temp.:
- 22.8 °C
- pH:
- 6.3
Any other information on results incl. tables
Temperature: 22.8 ± 0.5°C
The partition coefficient determined for each sample is shown in the following table:
Sample Number |
n-Octanol/Water Volume Ratio |
Partition Coefficient |
Log10 Pow |
Mean Partition Coefficient |
1 |
3:2 |
0.408 |
-0.389 |
see below |
2 |
3:2 |
0.616 |
-0.211 |
0.512 |
3 |
3:1 |
0.493 |
-0.307 |
see below |
4 |
3:1 |
0.590 |
-0.229 |
0.542 |
5 |
6:1 |
0.592 |
-0.227 |
see below |
6 |
6:1 |
0.478 |
-0.321 |
0.535 |
Mean Pow : 0.530
log10 Pow : -0.276 Standard deviation : 8.22 x 10-2
Validation
The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 0 to 1000 mg/l for the organic matrix and 0 to 2500 mg/l for the aqueous matrix. These were satisfactory with correlation coefficients of 0.999 being obtained for both.
Recovery of analysis of each sample procedure was assessed and proved adequate for the test.
Recovery data is shown in the following table:
Phase |
Nominal concentration |
Recovery range (%) |
Mean recovery (%) |
Aqueous |
1000 |
84.2 to 86.9 |
85.8 |
Organic |
100 |
26.2 to 34.3 |
30.2 |
Organic sample concentrations have been corrected for recovery of analysis.
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the test material has been determined to be 0.530 at 22.8 ± 0.5°C, logPow -0.276.
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