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EC number: 604-045-2 | CAS number: 137862-53-4
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:
- 18 May 2009- 12 June 2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.2
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 25 °C
- pH:
- 2.5
- Executive summary:
Test substance
pH 7
pH 2.5
Pow
log Pow
Pow
log Pow
17
1.2
620
2.8
Reference
Calculation of the Pow
The Powof the test substance was calculated to be 1.9 x 106(logPow6.3) using the Rekker calculation method.
Calculation of pKa
The following pkavalues in the logarithm range of 1 – 14 for acidic and basic groups in the molecular structure of the test substance were calculated using the Perrin calculation method.
Acidic |
Basic |
|
RRCHCOOH |
pKa= 3.8 |
none |
5-subst-TETRAZOL |
pKa= 4.4 |
none |
The equation of the regression line at pH 7 was log k’ = 0.527 x log Pow– 0.636 ( r = 0.995, n = 12)
And at pH 2.5: log k’ = 0.507 x log Pow– 0.674 ( r = 0.996, n = 12)
The results of the Rekker calculation method and the HPLC method differ more than 0.3 log units. Since the HPLC method is a more accurate method, the results of this method are:
Test substance |
pH 7 |
pH 2.5 |
||
Pow |
log Pow |
Pow |
log Pow |
|
17 |
1.2 |
620 |
2.8 |
|
Description of key information
Test substance |
pH 7 |
pH 2.5 |
||
Pow |
log Pow |
Pow |
log Pow |
|
17 |
1.2 |
620 |
2.8 |
|
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.2
- at the temperature of:
- 25 °C
Additional information
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