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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2010-02-23 to 2010-03-22
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
2008
Deviations:
no
Principles of method if other than guideline:
NA
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
4.79
Temp.:
25 °C
Remarks on result:
other: no pH value given
Key result
Type:
Pow
Partition coefficient:
62 031
Temp.:
25 °C
Remarks on result:
other: no pH value given
Details on results:
The partition coefficient Pow was determined based on a calibration curves using nine reference items.
The capacity factors k were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values.

Measured and calculated data of TBPEH:

Chemical name

Retention time (min)

log k

log Pow

Pow

Repeatability log unit

Calculated

TBPEH

13.69

0.643

4.79

62134

0.0

13.69

0.643

4.79

62134

13.69

0.643

4.79

62134

13.70

0.643

4.79

62342

13.67

0.642

4.79

61720

13.67

0.642

4.79

61720

Mean

13.69

0.643

4.79

62031

-

Conf.int.(95%)

0.01

-

0.002

266

-

CV%

0.1

-

-

-

-

Conclusions:
The log Pow is determined to be 4.79 ± 0.002 (with 95 % confidence interval).
The estimated Pow 62031 ± 266 (with 95 % confidence interval).
Executive summary:

The partition coefficient Pow of the tert.-Butylperoxy- 2-ethylhexanoat was determined using HPLC. The test item was dissolved in acetonitrile (final concentration~ 1 mg/L).

The log Pow of tert.-Butylperoxy- 2-ethylhexanoat is determined to be 4.79 ± 0.002 (with 95 % confidence interval). The estimated Pow 62031 ± 266 (with 95 % confidence interval) at 25 °C. Quality criteria were met. as values of log P derived from individual measurements fell within a range of 0.1 log units.

Description of key information

Following EU-method A.8, the log Pow of tert.-Butylperoxy- 2-ethylhexanoat is determined to be 4.79 ± 0.002 (with 95 % confidence interval). The estimated Pow  62031 ± 266 (with 95 % confidence interval). 

Key value for chemical safety assessment

Log Kow (Log Pow):
4.79
at the temperature of:
20 °C

Additional information