Registration Dossier
Registration Dossier
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EC number: 214-254-7 | CAS number: 1117-86-8
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: According to international guideline(s), GLP-compliant, performed in recognized contract research organization, no restrictions, fully adequate for assessment.
- 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)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.1
- Temp.:
- 25 °C
- pH:
- 6
Reference
Table1 Retention Times and Capacity Factors (K) Reference Items
Compound |
Retention Time (min)* |
K |
log K |
log Pow |
||||||
RT1 |
RT2 |
RT3 |
RT4 |
RT5 |
RT6 |
Mean |
||||
Thio urea |
1.582 |
1.584 |
1.581 |
1.582 |
1.582 |
1.582 |
1.582 |
0.0000 |
-- |
-- |
2-Butanone |
1.997 |
1.998 |
1.995 |
1.994 |
1.995 |
1.997 |
1.996 |
0.2616 |
-0.5824 |
0.30 |
Benzylalcohol |
2.271 |
2.278 |
2.282 |
2.283 |
2.272 |
2.270 |
2.276 |
0.4385 |
-0.3580 |
1.10 |
Acetophenone |
2.714 |
2.722 |
2.721 |
2.716 |
2.718 |
2.719 |
2.718 |
0.7181 |
-0.1438 |
1.70 |
Nitrobenzene |
3.154 |
3.156 |
3.156 |
3.155 |
3.156 |
3.156 |
3.156 |
0.9944 |
-0.0024 |
1.90 |
Benzene |
4.341 |
4.343 |
4.341 |
4.339 |
4.342 |
4.343 |
4.342 |
1.7440 |
0.2416 |
2.10 |
Toluene |
6.467 |
6.470 |
6.466 |
6.464 |
6.468 |
6.466 |
6.467 |
3.0873 |
0.4896 |
2.70 |
*: RT1-RT3 injected before, RT4 – RT6 injected after test item.
Dead time is 1.582 ± 0.001 minutes, with RSD (relative standar deviation) 0.062 %.
The RSD of the retention times of the reference items lay all below 0.5 %.
Equation of the regression:
log k = 0,4558 * log Pow – 0.8037 with a coefficient of determination r² = 0.9486
Table2 Retention Times, Capacity Factors (K), log Pow Test Item
Measurement |
RT (min) |
K |
log K |
log Pow |
Measurement 1 |
3.757 |
1.3746 |
0.1382 |
2.066 |
Measurement 2 |
3.760 |
1.3765 |
0.1388 |
2.068 |
Measurement 3 |
3.757 |
1.3746 |
0.1382 |
2.066 |
Mean |
3.758 |
|
|
2.067 |
Standard Deviation |
0.002 |
|
|
0.001 |
log Pow was calculated from the capacity factor as follows:
log Pow = (log K + 0.8037) / 0.4558
Description of key information
Log Pow 2.1 at 25°C (OECD 117, EU A8)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.1
- at the temperature of:
- 25 °C
Additional information
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