Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
14 Mar - 09 May 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:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
adopted in 2004
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
adopted in 2008
Deviations:
no
GLP compliance:
yes (incl. certificate)
Remarks:
Hess. Ministerium für Umwelt, Energie, Landwirtschaft und Verbraucherschutz,Wiesbaden, Germany
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Specific details on test material used for the study:
Storage conditions: ambient temperature (< 40 °C), keep container tightly closed, protected from sunlight

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
< 0.3
Temp.:
20 °C
Remarks on result:
other: pH not measured
Remarks:
1st and 2nd component, 50% area
Type:
log Pow
Partition coefficient:
1.1
Temp.:
20 °C
Remarks on result:
other: pH not measured
Remarks:
3rd component, 25% area
Type:
log Pow
Partition coefficient:
1.8
Temp.:
20 °C
Remarks on result:
other: pH not measured
Remarks:
4th component (12% area)

Any other information on results incl. tables

Main test
After measurement of 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 interpolating the calculated capacity factor on the calibration graph of the reference items.

Table 1 – Retention time of dead time marker

 

1st run

2nd run

Mean value

t0 (min)

2.261

2.260

2.2605

  

The log POW of the test item can be calculated for both measurements using the determined regression coefficients a and b. Table 2 to table 4 show the measured retention times of the components with > 10 area-% in the HPLC chromatograms and the calculated log POW values for both measurement series.

Table 2 – Retention times of the first component with 11 area-%

 

component

tR

k

log k

Log POW

POW

1st measurement

2.492

0.102

-0.990

-0.675

0.211

2nd measurement

2.493

0.103

-0.988

-0.670

0.214

 

 

 

Mean value

-0.672

0.213

 

 

 

Standard deviation

< 0.01

0.002

Table 3 – Retention times of the second component with 39 area-%

 

component

tR

k

log k

Log POW

POW

1st measurement

2.653

0.174

-0.760

0.207

1.612

2nd measurement

2.655

0.175

-0.758

0.215

1.639

 

 

 

Mean value

0.211

1.626

 

 

 

Standard deviation

< 0.01

0.019

Table 4 – Retention times of the third component with 12 area-%

component

tR

k

log k

Log POW

POW

1st measurement

2.934

0.298

-0.526

1.110

12.874

2nd measurement

2.936

0.299

-0.525

1.114

12.998

 

 

 

Mean value

1.112

12.936

 

 

 

Standard deviation

< 0.01

0.088

Table 4 – Retention times of the fourth component with 12 area-%

component

tR

k

log k

Log POW

POW

1st measurement

3.285

0.453

-0.344

1.811

64.669

2nd measurement

3.288

0.455

-0.342

1.815

65.346

 

 

 

Mean value

1.813

65.007

 

 

 

Standard deviation

< 0.01

0.479

57% by area of the test item’s components have a shorter retention time than the measured reference item with the lowest partition coefficient (2-butanone). Therefore, 57% by area of the test item’s components have partition coefficients at 20 °C of

log POW < 0.3

43% by area of the test item’s components have a partition coefficient within the validated range of this test.

The two main components of the test item with > 10 area-% in the HPLC, within the validated range of this test (in total 37% by area) have partition coefficients at 20 °C of

3rd main component: log POW = 1.1

4th main component: log POW = 1.8

Final results
The partition coefficients at 20 °C were determined by the HPLC method to be in the range: log POW < 0.3 – 2.4
for > 99% by area of the test item.
For the main components with > 10 area-% in the HPLC (in total 87% by area), the results were:

1st and 2nd main component (in total 50 area-%): log POW < 0.3
3rd main component (25 area-%): log POW = 1.1
4th main component (12 area-%): log POW = 1.8

Applicant's summary and conclusion