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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:
Nov. 5th, 2003
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reference:
Composition 0
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
OECD 117 "Partition Coefficient (n-octanol/water): HPLC Method" adopted March 30th 1989
Deviations:
yes
Remarks:
See "Any other information" for details
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
EU Method A.8 "Vertellungskoeffizient" published July 31th 1992
Deviations:
yes
Remarks:
See "any other information" for details
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
No further details specified in the study report.
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
0.286
Temp.:
23 °C
Remarks on result:
other: pH not specified

Test Item

 

RT

K

Log(K)

Log Pow

Measurement 1

2.320

0.16

-0.796

0.285

Measurement 2

2.322

0.161

-0.793

0.289

Measurement 3

2.320

0.16

-0.796

0.285

Mean

2.321

 

 

0.286

Standard deviation

0.001

 

 

0.003

 

Reference Items

Measured on Nov. 5th, 2003

Data

 

Log Pow

RT1

RT2

RT3

RT4

RT5

RT6

Thiourea

k.A.

2

2

2

2

2

2

Aniline

0.9

2.84

2.84

2.84

2.84

2.84

2.84

Phenols

1.5

3.17

3.18

3.18

3.17

3.17

3.17

Nitrobenzene

1.9

4.64

4.64

4.64

4.64

4.64

4.64

Benzene

2.1

6.71

6.71

6.71

6.71

6.71

6.71

Trichlorethane

2.4

9.4

9.4

9.41

9.42

9.41

9.42

Toluene

2.7

10.71

10.71

10.71

10.72

10.71

10.71

Styrene

2.95

11.86

11.86

11.86

11.87

11.86

11.86

 

Calculations

 

Log Pow

RTmean

sd

K

Log(K)

Thiourea

k.A.

2.000

0.000

0

 

Anilln

0.9

2.840

0.000

0.42

-0.377

Phenol

1.5

3.173

0.005

0.58667

-0.232

Nitrobenzol

1.9

4.640

0.000

1.32

0.1206

Benzol

2.1

6.710

0.000

2.355

0.372

Trichlorethan

2.4

9.410

0.009

3.705

0.5688

Toluol

2.7

10.712

0.004

4.35583

0.6391

Styrol

2.95

11.862

0.004

4.93083

0.6929

 

Conclusions:
For the test item Glycerin-1-allylether,
log Pow = 0,29
could be determined.
Executive summary:

The study was performed using a HPLC with a C18 column. Six reference items with differing retention times were used to produce a calibration curve. The reference items were chosen on the results of the first runs.

First, a solution of the reference items was analysed three times with HPLC, then a solution of the test item (three times) and finally three more times the solution with the references.

For each reference item, the capacity factor K was calculated from the retention time of thiourea and the retention time of the reference item.

A calibration function was determined using the known values for Pow of the references items in the six determinations (log K versus log Pow, linear fit).

The chromatogram of the test item gave one peak

(RT = 2,321) for the test item. With the help of the calibration, the log Pow was calculated.

For the test item Glycerin-1-allylether,

log Pow = 0,29

could be determined.

Description of key information

For the test item Glycerin-1-allylether,

log Pow = 0,29

could be determined.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.29
at the temperature of:
23 °C

Additional information

The study was performed using a HPLC with a C18 column. Six reference items with differing retention times were used to produce a calibration curve. The reference items were chosen on the results of the first runs.

First, a solution of the reference items was analysed three times with HPLC, then a solution of the test item (three times) and finally three more times the solution with the references.

For each reference item, the capacity factor K was calculated from the retention time of thiourea and the retention time of the reference item.

A calibration function was determined using the known values for Pow of the references items in the six determinations (log K versus log Pow, linear fit).

The chromatogram of the test item gave one peak

(RT = 2,321) for the test item. With the help of the calibration, the log Pow was calculated.

For the test item Glycerin-1-allylether,

log Pow = 0,29

could be determined.