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EC number: 261-699-8 | CAS number: 59323-76-1
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:
- 21-08-2006 to 22-09-2006
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study performed under GLP. All relevant validity criteria were met.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected: October 2004; signature: February 2005
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 2.98
- Temp.:
- 30 °C
- pH:
- 7
- Type:
- Pow
- Partition coefficient:
- 955
- Temp.:
- 30 °C
- pH:
- 7
- Conclusions:
- The partition coefficient of the substance was determined to be Pow = 955 and log Pow = 2.98 at 30 °C and pH 7
- Executive summary:
The n-octanol-water partition coefficient was determined using the HPLC method of EU Method A.8 and OECD Method 117 under GLP. As the test item contains no dissociating functional groups, testing was therefore carried out at neutral pH. The partition coefficient of the test item was determined to be Pow = 955 and log Pow = 2.98 at 30 °C and pH 7.
Reference
Preliminary test
A preliminary assessment of the partition coefficient was made based by the Biowin calculation method (Epiwin® v2.0, SRC-EPI for Microsoft Windows c/William Meylan,1994,1995) using the structure of the test material.
Log Pow estimate: 2.35
Approximate Pow: 224
Definitive test
Calibration
The retention times, capacity factors (k) and log Pow values for the reference standards are shown in the following tables:
Table 1
|
Tr 1 |
Tr2 |
Tr3 |
Tr4 |
Tr5 |
MeanTr |
K |
Log K |
Log Pow |
|
(min) |
(min) |
(min) |
(min) |
(min) |
(min) |
|
|
|
(To) Dead Time |
3.50 |
3.51 |
3.51 |
3.51 |
3.51 |
3.51 |
0 |
- |
- |
Anisole |
6.25 |
6.03 |
6.03 |
6.03 |
6.03 |
6.03 |
0.74 |
-0.108 |
2.10 |
Toluene |
8.38 |
8.38 |
8.38 |
8.38 |
8.37 |
8.38 |
1.39 |
0.142 |
2.70 |
Ethylbenzene |
10.77 |
10.77 |
10.77 |
10.76 |
1.76 |
8.97 |
1.56 |
0.192 |
3.20 |
Isopropylbenzene |
13.55 |
13.56 |
13.55 |
13.55 |
13.54 |
13.55 |
2.86 |
0.457 |
3.70 |
Biphenyl |
15.28 |
15.28 |
15.28 |
15.28 |
15.26 |
15.28 |
3.35 |
0.526 |
4.00 |
The retention times, capacity factors and log Pow values determined for the sample are shown in the following table:
|
Tr 1 |
Tr2 |
Tr3 |
Tr4 |
Tr5 |
MeanTr |
K |
Log K |
Log Pow |
|
(min) |
(min) |
(min) |
(min) |
(min) |
(min) |
|
|
|
(To) Dead Time |
3.50 |
3.50 |
3.50 |
3.50 |
3.50 |
3.50 |
-0 |
- |
- |
Substance |
8.92 |
8.92 |
8.92 |
8.92 |
8.92 |
8.92 |
1.543 |
0.188 |
2.98 |
Mean log Pow: 2.98
Partition coefficient, Pow: 955
Description of key information
Pow =955 and log Pow = 2.98 at 30 °C and pH 7, EU Method A.8 – HPLC method, 2006
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.98
- at the temperature of:
- 30 °C
Additional information
The n-octanol-water partition coefficient was determined using the HPLC method of EU Method A.8 and OECD Method 117 under GLP. As the test item contains no dissociating functional groups, testing was therefore carried out at neutral pH. The partition coefficient of the test item was determined to be Pow = 955 and log Pow = 2.98 at 30 °C and pH 7.
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