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EC number: 423-860-2 | CAS number: 56309-94-5
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:
- 1997-01-30
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- other: 92/69/EWG, A.8 (HPLC-Methode)
- Version / remarks:
- 1992
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 1989
- Deviations:
- no
- 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:
- 1.8
- Temp.:
- 20 °C
- Remarks on result:
- other: main component 1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.5
- Temp.:
- 20 °C
- Remarks on result:
- other: main component 2
- Conclusions:
- The following logPow values were obtained for the test item: 34.5 (log Pow = 1.5) and 64.5 (logPow = 1.8) for the major components and 1.66 (logPow = 0.2), 4.18 (logPow = 0.6) and 6.86 (log Pow = 0.8) for the impurities.
- Executive summary:
The determination of the partition coefficient (n-octanol/water) was based on the following guidelines:
OECD Guidelines for Testing of Chemicals, Guideline No. 117: “Partition coefficient (n-octanol/water) High Performance Liquid Chromatography (HPLC) method” (adopted March 30, 1989)
EEC-Directive 92/69 EEC, A, Methods for the determination of physico-chemical properties, A.8: “Partition coefficient”, EEC Publication no. L383, December, 1992.
The HPLC method was chosen for the determination of the partition coefficient (n-octanol/water) of the test item.
In the HPLC chromatograms of the test item using spectrophotometric detection at 195 nm, two large and three small test substance peaks were observed. It was assumed that the large peaks are derived from impurities. The corresponding Pow values were calculated to be 34.5 (log Pow = 1.5) and 64.5 (logPow = 1.8) for the major components and 1.66 (logPow = 0.2), 4.18 (logPow = 0.6) and 6.86 (log Pow = 0.8) for the impurities.
Reference
Table 1 Results of the test
Substance |
tr* |
K* |
log k* |
log Pow |
Pow |
ethylmethylketone |
1.57 |
0.697 |
-0.157 |
0.3 |
|
benzylalcohol |
1.65 |
0.778 |
-0.109 |
1.1 |
|
nitrobenzene |
3.71 |
3.01 |
0.479 |
1.9 |
|
toluene |
7.26 |
6.84 |
0.835 |
2.7 |
|
bromobenzene |
8.37 |
8.04 |
0.905 |
3.0 |
|
1,4-dichlorobenzene |
12.1 |
12.0 |
1.08 |
3.4 |
|
biphenyl |
16.3 |
16.7 |
1.22 |
4.0 |
|
test substance |
|||||
peak 1 |
1.42 |
0.530 |
-0.276 |
0.2 ** |
1.66 |
peak 2 |
1.65 |
0.778 |
-0.109 |
0.6 ** |
4.18 |
peak 3 |
1.81 |
0.957 |
-0.019 |
0.8 ** |
6.86 |
peak 4 |
2.66 |
1.88 |
0.273 |
1.5 ** |
34.5 |
peak 5 |
3.18 |
2.43 |
0.386 |
1.8 ** |
64.5 |
* Mean value of the retention times of both chomatograms
** Interpolated from the regression line y = 0.416 x -0.367 (r=0.983, n=7)
Description of key information
The log Pow of the test item was determined to be 1.5 and 1.8 for the major components and 0.2, 0.6 and 0.8 for the impurities (reference 4.7 -1).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.8
- at the temperature of:
- 20 °C
Additional information
The determination of the partition coefficient (n-octanol/water) was based on the following guidelines:
OECD Guidelines for Testing of Chemicals, Guideline No. 117: “Partition coefficient (n-octanol/water) High Performance Liquid Chromatography (HPLC) method” (adopted March 30, 1989)
EEC-Directive 92/69 EEC, A, Methods for the determination of physico-chemical properties, A.8: “Partition coefficient”, EEC Publication no. L383, December, 1992.
The HPLC method was chosen for the determination of the partition coefficient (n-octanol/water) of the test item.
In the HPLC chromatograms of the test item using spectrophotometric detection at 195 nm, two large and three small test substance peaks were observed. It was assumed that the large peaks are derived from impurities. The corresponding Pow values were calculated to be 34.5 (log Pow = 1.5) and 64.5 (logPow = 1.8) for the major components and 1.66 (logPow = 0.2), 4.18 (logPow = 0.6) and 6.86 (log Pow = 0.8) for the impurities.
As key value for risk assessment the worst case value of logPow = 1.8 is applied.
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