Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
April 13, 2004
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: • EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
Version / remarks:
March 04, 2016
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Version / remarks:
August 1996
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
2-acetyl-3-(4-hexadecoxyphenyl)-1,4-benzoquinone
EC Number:
947-565-8
Molecular formula:
C30 H42 O4
IUPAC Name:
2-acetyl-3-(4-hexadecoxyphenyl)-1,4-benzoquinone

Study design

Analytical method:
liquid chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
> 7.2
Temp.:
20.1 °C
pH:
ca. 7
Details on results:
Pow Calculation
The Pow of the test item was calculated to be 1.2 x 10^10 (log Pow 10.7) using the Rekker calculation method.

pKa Values
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

In the chromatogram of the test item solution, three peaks with retention times of approximately 26 minutes were observed. Under the same analytical conditions, the retention time of benzo[ghi]perylene (log Pow = 7.2) was 20 minutes. It was concluded that the log Pow of test item was > 7.2 (Pow > 1.6 x 10^7). As the retention time of the test item was higher than that of the latest-eluting standard, other reference standard were not included evaluating the test item results.

Any other information on results incl. tables

Table 7          
Powof the Test Item

Substance

Retention time (min)

log Pow

Pow

Peak area
(%)

tr,1

tr,2

mean

Benzo[ghi]perylene

19.518

19.649

19.584

7.2

 

 

Test item – peak 1

25.977

25.981

25.979

> 7.2

>1.6´107

46

Test item – peak 2

26.104

26.109

26.107

> 7.2

>1.6´107

9

Test item – peak 3

26.179

26.183

26.181

> 7.2

>1.6´107

45

Applicant's summary and conclusion

Conclusions:
The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of V134434.
The Pow and log Pow values of the test item at neutral pH were:
Test item – peak 1 log Pow > 7.2 Peak area = 46%
Test item – peak 2 log Pow > 7.2 Peak area = 9%
Test item – peak 3 log Pow > 7.2 Peak area = 45%