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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
01 July 2011- 21 October 2011
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 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
(1995)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
Pow
Partition coefficient:
3.6
Temp.:
20 °C
pH:
1.9
Remarks on result:
other: Mean (n=6). Standard deviation: 0.092
Type:
log Pow
Partition coefficient:
0.56
Temp.:
20 °C
pH:
1.9
Details on results:
In the chromatograms of the blank aqueous phase, a small peak was observed that eluted just before the test substance and therefore did not derive from the test substance. Maximum contribution to the other aqueous samples based on peak area was 9.6%. No test substance was detected in the extract of blank n-octanol. 

Table: Resuls Pow of the test substance

Ratio
n-octanol : double distilled water pH 2
[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol

 

[g/l]

Double distilled water pH 2
[g/l]

individual

mean

 

 

 

 

 

 

 

1:1

0.0990

0.0287

3.5

3.5

0.54

1.9

 

0.0979

0.0275

3.6

 

0.55

1.9

 

 

 

 

 

 

 

1:2

0.126

0.0341

3.7

3.7

0.57

1.9

 

0.123

0.0334

3.7

 

0.57

1.9

 

 

 

 

 

 

 

2:1

0.0841

0.0232

3.6

3.6

0.56

1.9

 

0.0859

0.0235

3.7

 

0.56

1.9

 

 

 

 

 

 

 

 

Conclusions:
The log Pow of FDCA at pH 1.9 and 20°C is 0.56 (Pow is 3.6).
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
01 July 2011- 21 October 2011
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 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
(1995)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
Pow
Partition coefficient:
< 0.037
Temp.:
20 °C
pH:
7.1
Remarks on result:
other: Mean (n=6). Standard deviation: 0.011.
Type:
log Pow
Partition coefficient:
< -1.43
Temp.:
20 °C
pH:
7.1
Details on results:
In the chromatogram of the aqueous phase of the pretreated samples from the blank mixture a small peak was observed that eluted just before the test substance and therefore did not derive from the test substance. Maximum contribution based on peak area was 0.94%, which is considered neglible.

Table: Resuls Powof the test substance

Ratio
n-octanol : buffer
[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol
[g/l]

buffer
[g/l]

individual

mean

 

 

 

 

 

 

 

1:1

< 0.00643

0.182

< 0.035

< 0.036

< -1.45

7.1

 

< 0.00617

0.173

< 0.036

 

< -1.45

7.1

 

 

 

 

 

 

 

1:2

< 0.00638

0.137

< 0.047

< 0.049

< -1.33

7.1

 

< 0.00711

0.138

< 0.052

 

< -1.29

7.1

 

 

 

 

 

 

 

2:1

< 0.00702

0.284

< 0.025

< 0.026

< -1.61

7.1

 

< 0.00700

0.261

< 0.027

 

< -1.57

7.0

 

 

 

 

 

 

 

 

Conclusions:
The log Pow of FDCA at pH 7.0-7.1 and 20°C is < -1.43 (Pow is <0.037).

Description of key information

The log Pow  of the substance at pH 1.9 and 20°C is 0.56 (Pow=3.6). 
The log Pow of the substance at pH 7.0-7.1 and 20°C is < -1.43 (Pow is <0.037).

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.43
at the temperature of:
20 °C

Additional information

The shake flask method was performed in accordance with EC A.8 and OECD 107.

The shake flask method was performed at pH 2 (test substance in its non-ionised form) as well as at pH 7 (substance is partly ionised) . As pH 2 is not in the environmentally relevant range of pH 5 - 9, the value at pH 7 was reported as key value.