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EC number: 203-380-8 | CAS number: 106-27-4
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:
- 2015-02-18 to 2015-02-19
- 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:
- yes
- Remarks:
- Due to technical reasons, standards were injected separately instead of simultaneously.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- yes
- Remarks:
- Due to technical reasons, standards were injected separately instead of simultaneously.
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- issued 2013-11-05
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.99
- Temp.:
- 22.4 °C
- pH:
- 7
- Conclusions:
- A log POW of 3.99 was determined for the test item.
- Executive summary:
The test item has a partition coefficient of 3.99 at 22.4°C as determined by HPLC under GLP in accordance with EC No. 440/2008 Method A.8. and OECD Test Guideline 117 (2004).
Reference
Retention Times, Capacity Factors and Partition Coefficients of the test item
ISOAMYL BUTYRATE |
tR [min] |
k |
logk |
logPOW |
|
1st Calibration |
2nd Calibration |
||||
5.327 |
10.6 |
10.6 |
3.99 ± 0.05 3.84 to 4.13 (95 % CI) |
3.99 ± 0.05 3.84 to 4.14 (95 % CI) |
|
5.328 |
10.6 |
1.03 |
|||
Mean |
5.328 |
10.6 |
1.03 |
3.99 |
|
tR: Retention time
k: Capacity factor test item
POW: Partition Coefficient(n-octanol / water)
CI : Confidence Interval
The mean temperature of 22.4 °C was inside the range of 20 - 25 °C ± 1 °C during the course of the study.
The HPLC void time (to) was determined by threefold injection of a solution of 5 mg/L NaNO3.
Serial no. |
To [min] |
1 |
0.461 |
2 |
0.461 |
3 |
0.461 |
MEAN |
0.461 |
Regression Line: The correlation coefficient r for both calibartions was >0.9
|
1st calibration |
2ndcalibration |
Slope |
3.855 |
3.862 |
Y-intercept |
0.01727 |
0.01151 |
r² |
0.9967 |
0.9965 |
Calibration Data of the Reference Items
Reference item |
logPOW |
1st Calibration |
2nd Calibration |
||||
|
|
tR1 [min] |
k |
log k |
tR2 [min] |
k |
log k |
Aniline |
0.9 |
1.272 |
1.76 |
0.246 |
1.280 |
1.78 |
0.250 |
Benzonitrile |
1.6 |
1.644 |
2.57 |
0.410 |
1.643 |
2.56 |
0.408 |
Methyl benzoate |
2.1 |
2.072 |
3.49 |
0.543 |
2.072 |
3.49 |
0.543 |
Diphenylamine |
3.4 |
3.751 |
7.14 |
0.854 |
3.752 |
7.14 |
0.854 |
Phenyl benzoate |
3.6 |
4.160 |
8.02 |
0.904 |
4.160 |
8.02 |
0.904 |
Dibenzyl |
4.8 |
9.133 |
18.8 |
1.27 |
9.134 |
18.8 |
1.27 |
tR1: Retention time 1. Injection
tR2: Retention time 2. Injection
k:Capacity factor reference item
logPOW:Decadic logarithm of the Partition Coefficient(n-octanol / water)
Description of key information
Log Pow= 3.99 (OECD 117)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.99
- at the temperature of:
- 22.4 °C
Additional information
The test item has a partition coefficient of 3.99 at 22.4°C as determined by HPLC under GLP in accordance with EC No. 440/2008 Method A.8. and OECD Test Guideline 117 (2004).
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