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EC number: 219-845-3 | CAS number: 2550-11-0
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:
- The study was conducted between 11 January 1999 and 12 January 1999.
- 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)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Lot No.: 286608
Aspect: colourless to pale yellow liquid
Purity: 96.6% (GC). - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.5
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- The determination was performed at 35 °C (temperature of the column) but the value obtained can be considered to represent the value at an unspecified, probably ambient temperature.
- Details on results:
- Under the conditions of the test, the chromatograms of the test substance show one peak at an average retention time of 5.9315 minutes, corresponding to a partition coefficient (log value) of 3.5
The determination was performed at 35 °C (temperature of the column), but the value obtained can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances lo Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with the temperature in the same way. - Conclusions:
- Under the conditions of the test, the chromatograms of the test substance show one peak at an average retention time of 5.9315 minutes, corresponding to a partition coefficient (log value) of 3.5
- Executive summary:
The partition coefficient n-octanol/water of the test substance was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for Testing of Chemicals, Method No. 117. The partition coefficient n-octanol water of the test substance: LogPow = 3.5
Reference
Partition coefficient determination by reverse-phase HPLC
Reference substances |
Log Pow |
tR1 |
tR2 |
tRm |
k |
Log k |
Thiourea |
|
1.80 |
1.80 |
1.80 |
|
|
Aniline |
0.9 |
2.59 |
2.59 |
2.59 |
0.438 |
-0.358 |
Methyl benzoate |
2.1 |
3.58 |
3.59 |
3.58 |
0.991 |
-0.004 |
Benzophenone |
3.2 |
4.98 |
4.98 |
4.98 |
1.767 |
0.247 |
Naphthalene |
3.6 |
5.81 |
5.81 |
5.81 |
2.228 |
0.348 |
1,2,4 -Trichlorobenzene |
4.2 |
8.85 |
8.85 |
8.85 |
3.916 |
0.593 |
n-Butylbenzene |
4.6 |
10.88 |
10.88 |
10.88 |
5.041 |
0.702 |
| Triphenylamine | 5.7 |
17.64 |
17.64 |
17.64 |
8.799 |
0.944 |
tR1, tR2, tRm: Retention times (1stmeasurement, 2ndmeasurement, average).
K = (tR/t0)-1: Capacity factor
T0: “dead time”, i.e. retention time of thiourea
Linear regression parameters: log Pow = a*log k + b
Correlation coefficient r2 = 0.99441
a = 3.6068
b = 2.19719
Test substance
|
|
tR |
k |
Log k |
Log Pow |
Dimethyl Octenone |
tR1 |
5.931 |
2.294 |
0.361 |
3.5 |
Dimethyl Octenone |
tR2 |
5.932 |
2.294 |
0.361 |
3.5 |
Dimethyl Octenone |
tRm |
5.9315 |
2.294 |
0.361 |
3.5 |
Description of key information
The partition coefficient n-octanol/water of the test substance was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for Testing of Chemicals, Method No. 117. The partition coefficient n-octanol water of the test substance: LogPow = 3.5
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.5
Additional information
The partition coefficient of the test substance was assessed according to OECD Test Guideline 117 using the Reverse Phase High Performance Liquid Chromatographic Method. Under the conditions of the test, the chromatograms of the test substance showed one peak at an average retention time of 5.096 minutes, corresponding to partition coefficient n-octanol water (log value) of 3.5
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