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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:
2016
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

Constituent 1
Chemical structure
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
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