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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
16.11

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
27 Feb - 08 Apr 2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Remarks:
Guideline study with acceptable restrictions (no temperature and pH given for log Pow measurements)
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
8.474
Temp.:
20 °C
Remarks on result:
other: no pH value was given.
Details on results:
The log Kow is determined to be 8.474 at 20 °C.

Calibration:

By analysis of six different reference items via HPLC the corresponding retention times can be determined. By relating the logarithm of the determined capacity factors (log k) to the corresponding log Pow values (known from literature), the calibration curve with the following parameters was set up:

y = 2.6966x + 5.4104 (with x 0 log k and y = log Pow)

R2 = 0.6651

Table of reference items and their retention times (as mean of a duplicate determination), the respective capacity factors are also given (k = (tr -t0)/t0):

Reference Item

Log Pow

Retention time tR[min]

Capacity factor k

Log k

Urea

--

2.338 (t0)

--

--

4-Chlorophenol

2.4

2.448

0.047

-1.327

Ethyl benzoate

2.6

2.823

0.207

-0.683

Ethyl benzene

3.2

3.082

0.319

-0.497

n-Butyl benzene

4.6

3.486

0.491

-0.309

Dibenzyl

4.8

3.407

0.458

-0.340

Triphenylamine

5.7

3.675

0.572

-0.242

Partition Coefficient of the Test Item:

The table below summarises the measured and calculated values of the mean signals of the test item:

Area [%]

Average Area [%]

Retention time tR[min]

Average tR[min]

Capacity factor

Log k

Log Pow

6.75

6.90

7.16

6.87

6.92

4.560

4.560

4.560

4.570

4.563

0.952

-0.021

5.353

8.60

8.74

8.85

8.93

8.78

24.777

24.731

24.737

24.774

24.755

9.590

0.982

8.058

17.50

18.26

18.50

17.69

17.99

26.324

26.252

26.276

26.313

26.291

10.248

1.011

8.136

48.84

49.97

51.45

49.73

50.00

34.334

34.253

34.272

34.377

34.309

13.678

1.136

8.474

The mean components of the test item elute in a range from 4.563 minutes to 34.309 minutes. By applying the calibration equation given above, the following partition coefficient can be reported for the mean component (amount of 50%):

log Pow = 8.474

The retention times of the reference items ranging from 2.4 to 3.7 minutes and the mean component of the test item elute at 34.3 minutes. The partition coefficient was calculated by extrapolation of the regression line.

Conclusions:
The log Kow is determined to be 8.474 at 20 °C.

Description of key information

log Pow = 8.474 (OECD 117)
log Pow > 10 (KOWWIN v1.68)

Key value for chemical safety assessment

Log Kow (Log Pow):
8.474
at the temperature of:
20 °C

Additional information

The log Pow of the substance Propyleneglycol dioleate (CAS 105 -62 -4) was determined according to OECD 117 by HPLC method.

Due to the use of reference substances with lower log Pow (max. log Pow = 5.7, triphenylamine) the final result had to be extrapolated from the calibration equation with R2 = 0.6651. This result is therefore supported by QSAR calculation with KOWWIN v1.68.

The log Pow =16.11 of the substance Propyleneglycol dioleate (CAS 105-62-4) was determined by QSAR calculation for the main component C18:1 diester with propylene glycol. Due to the fact that this substance is long chain fatty acid ester which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restrictions.Therefore the partition coefficient of the substance is deduced to be > 10.