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EC number: 280-960-7 | CAS number: 83817-60-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 18 - 19 Jul 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- GLP 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 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- adopted in 2004
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Hess. Ministerium für Umwelt, Energie, Landwirtschaft und Verbraucherschutz, Wiesbaden, Germany
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Ethyl 9-oxo-9H-thioxanthene-2-carboxylate
- EC Number:
- 280-960-7
- EC Name:
- Ethyl 9-oxo-9H-thioxanthene-2-carboxylate
- Cas Number:
- 83817-60-1
- Molecular formula:
- C16H12O3S
- IUPAC Name:
- ethyl 9-oxo-9H-thioxanthene-2-carboxylate
Constituent 1
- Specific details on test material used for the study:
- - Appearance: Pale yellow solid
- Expiration date of the lot/batch: 2018-05-18
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 4.97
- Temp.:
- 20 °C
- Remarks on result:
- other: pH value was not reported
Any other information on results incl. tables
After the measurements of the retention times tR the log k values of the reference items were plotted as a function of their log Pow values.
The partition coefficient of the test item was obtained by interpolation of the calculated capacity factor on the calibration graph of the reference items.
The first measurement and the linear regression of the calibration graph leads to an equation for the log Pow of:
log Pow = 3.570 log k + 3.195
correlation coefficient r = 0.9928
The second measurement and the linear regression of the calibration graph leads to an equation for the log Pow of:
log Pow = 3.573 log k + 3.193
correlation coefficient r = 0.9927
With the determined regression coefficients a and b, the log Pow of the test item can be calculated for both measurements.
Table 2: Retention times of the test item
test item |
tR |
k |
log k |
log Pow |
Pow |
1st measurement |
6.593 |
3.150 |
0.498 |
4.97 |
94333 |
2nd measurement |
6.593 |
3.150 |
0.498 |
4.97 |
94094 |
mean value |
4.97 |
94208 |
|||
standard deviation |
< 0.01 |
162 |
|||
Applicant's summary and conclusion
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