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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:
November 27th, 2012 - April 7th, 2013
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
(2008)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
(2004)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Version / remarks:
(1996)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2
Remarks on result:
other: Peak area 49%
Type:
log Pow
Partition coefficient:
2.3
Remarks on result:
other: Peak area 43%
Type:
log Pow
Partition coefficient:
2.5
Remarks on result:
other: Peak area 7.1%
Key result
Type:
log Pow
Partition coefficient:
2.17
Remarks on result:
other: weight-averaged value based on 3 main components covering 99.1% (by area-%) of the whole substance
Details on results:
In the HPLC chromatogram of the test substance, a total number of 26 peaks have been identified including three major peaks: retention time of 4.73 min. (49% peak area), 6.55 min. (43% peak area) and 8.87 min. (7.1% peak area).

Table: Test results Pow for test substance.

Substance

mean retention time

(n=2)

log Pow

Pow

Area

%

 

 

 

 

 

Formamide (t0)

0.903

 

 

 

 

 

 

 

 

Ethylmethylketone

 

0.3

 

 

Benzylalcohol

 

1.1

 

 

Nitrobenzene

 

1.9

 

 

Toluene

 

2.7

 

 

Bromobenzene

 

3.0

 

 

1,4-Dichlorobenzene

 

3.4

 

 

 

 

 

 

 

Peak1

1.018

< 0.3

< 2.0

0.00035

Peak2

1.226

< 0.3

< 2.0

0.011

Peak3

1.370

0.5

3.1

0.018

Peak4

1.572

0.7

5.6

0.011

Peak5

1.827

1.0

9.5

0.0034

Peak6

2.176

1.2

1.6 E1

0.0011

Peak7

2.521

1.4

2.4 E1

0.030

Peak8

3.233

1.6

4.3 E1

0.0047

Peak9

3.445

1.7

4.9 E1

0.083

Peak10

3.994

1.8

6.8 E1

0.033

Peak11

4.735

2.0

9.6 E1

49

Peak12

5.550

2.1

1.3 E2

0.0093

Peak13

6.556

2.3

1.8 E2

43

Peak14

7.934

2.4

2.6 E2

0.0094

Peak15

8.878

2.5

3.2 E2

7.1

Peak16

10.020

2.6

4.0 E2

0.0021

Peak17

10.923

2.7

4.6 E2

0.15

Peak18

11.541

2.7

5.1 E2

0.44

Peak19

12.291

2.8

5.7 E2

0.0079

Peak20

12.828

2.8

6.1 E2

0.00038

Peak21

14.019

2.9

7.2 E2

0.0057

Peak22

14.767

2.9

7.8 E2

0.026

Peak23

15.508

2.9

8.5 E2

0.016

Peak24

17.777

3.0

1.1 E3

0.0014

Peak25

20.528

3.1

1.4 E3

0.0072

Peak26

27.461

3.4

2.3 E3

0.0052

Conclusions:
The HPLC method (in accordance with EC A.8, OECD 117 and EPA OPPTS 830.7570 and in compliance with GLP) was performed to determine the partition coefficient (n-octanol/water) of the test substance. Test temperature: 35°C ± 1°C. The HPLC chromatogram of the test solution showed 26 peaks including three major peaks (with peak areas of 49%, 43% and 7.1%). The log Pow for the major peaks were 2.0, 2.3 and 2.5, respectively. From the three log Pow values, a weight-averaged log Pow value of 2.17 was calculated in order to obtain a key value for the CSA.

Description of key information

The HPLC method (in accordance with EC A.8,

OECD 117 and EPA OPPTS 830.7570 and in compliance

with GLP) was performed to determine

the partition coefficient (n-octanol/water)

of the test substance.

Test temperature: 35°C ± 1°C. The

HPLC chromatogram of the test solution

showed 26 peaks including three major peaks

(with peak areas of 49%, 43% and 7.1%).

The log Pow for the major peaks were

2.0, 2.3 and 2.5, respectively.

From the three log Pow values,

a weight-averaged log Pow value of

2.17 was calculated in order

to obtain a key value for the CSA.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.17
at the temperature of:
20 °C

Additional information

It is considered that the logPow values of the reference substances, as reported in the OECD 117, have been determined at 20 °C.