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EC number: 221-800-8 | CAS number: 3238-40-2
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- (2008)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- (1995)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- 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.
- 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
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- (2008)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- (1995)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- 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.
- Conclusions:
- The log Pow of FDCA at pH 7.0-7.1 and 20°C is < -1.43 (Pow is <0.037).
Referenceopen allclose all
Table: Resuls Pow of the test substance
Ratio |
Analysed concentration |
Pow |
log Pow |
pH |
||
n-octanol
[g/l] |
Double distilled water pH 2 |
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 |
|
|
|
|
|
|
|
Table: Resuls Powof the test substance
Ratio |
Analysed concentration |
Pow |
log Pow |
pH |
||
n-octanol |
buffer |
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 |
|
|
|
|
|
|
|
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.
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