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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:
May 2011
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Well conducted study, according to OECD guideline 117, certificate of analysis included in the report.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
April 13nd, 2004
Deviations:
yes
Remarks:
The reference substances and test substances were dissolved in methanol.
Principles of method if other than guideline:
The reference substances and test substances were dissolved in methanol.
GLP compliance:
no
Type of method:
HPLC method
Remarks:
The reference substances and test substances were dissolved in methanol.
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
6.9
Temp.:
20 °C
Remarks on result:
other: pH not reported
Remarks:
pH not reported

The average retention times of the reference substances as well as the test substance, corrected for the dead time, are presented in the table below. The theoretical log Kowvalues of the reference substances were taken from OECD guideline 117.

 

Substance

log Kowtheor.

Average net
retention time
(min)

Average
log k

Sodium nitrate

 

0

 

Aniline

0.9

0.62

-0.33

Phenol

1.5

0.73

-0.26

Methyl benzoate

2.1

1.74

0.12

Bromo benzene

3.0

4.12

0.49

Naphtalene

3.6

5.47

0.61

Phenantrene

4.5

13.70

1.01

4,4’-DDT

6.5

38.02

1.45

1,1,3,3-tetramethylbutyl peroxyneodecanoate

 

74.03

1.75

 

In the attachment the graph of the theoretical values of log Kowand the average log k of the reference substances and an example of a HPLC-chromatogram from the analysis performed according to the test set up.

The average measured log Kowvalue for 1,1,3,3-tetramethylbutyl peroxyneodecanoate was calculated with the retention time from two injections usingthe calibration plot of log Kowversus log k of the selected reference substances. The result for log Kowwas determined to be > 6.5, as estimation the log Kowvalue was calculated by extrapolation to be 6.9. In Annex 2 detailed results and calculations are displayed.

Conclusions:
The partition coefficient log Pow value for 1,1,3,3-tetramethylbutyl peroxyneodecanoate is >6.5. The calculated log Kow value by extrapolation is 6.9.
Executive summary:

The partition coefficient n-octanol/water (Kow) of 1,1,3,3-tetramethylbutyl peroxyneodecanoatewas estimated using the High Performance Liquid Chromatography (HPLC) method. The Kowtest was performed in accordance with the OECD guideline 117 with one modification, the reference substances and test substances were dissolved in methanol. The data on the partition coefficient can be used to predict the adsorption on soil and sediments and for establishing quantitative structure-activity relationships for a wide range of biological effects

Determinations of retention times were performed in duplicate. Since during analysis,1,1,3,3-Tetramethyl- butyl peroxyneodecanoates is separated from Isododecane the outcome of the testdata is referring to the pure substance.

The values of log Kowderived from the different measurements fell within a range of ± 0.1 log units.The correlation coefficient R2for the relationship between log k and log Kowof the reference substances was calculated to be higher than 0.9.

The partition coefficient log Pow value for 1,1,3,3-tetramethylbutyl peroxyneodecanoate is >6.5. The calculated log Kow value by extrapolation is 6.9.

Description of key information

The partition coefficient  log Pow  value for 1,1,3,3-tetramethylbutyl peroxyneodecanoate is 6.9. 

Key value for chemical safety assessment

Log Kow (Log Pow):
6.9
at the temperature of:
20 °C

Additional information

The calculated log Kow value by extrapolation is 6.9. The partition coefficient log Pow value for 1,1,3,3-tetramethylbutyl peroxyneodecanoate is >6.5.