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EC number: 928-806-6 | CAS number: -
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:
- 08 - 17 May 2003
- 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
- Remarks:
- The testing facility indicated that the protocol was followed without deviation.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Remarks:
- The testing facility indicated that the protocol was followed without deviation.
- 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:
- - Batch n°: 00403487
- Analytical purity: > 98%
- Expiration date: 31 December 2003
- Storage condition: at room temperature - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.9
- Temp.:
- 25 °C
- Remarks on result:
- other: The pH was not mentioned in the report
- Details on results:
- The T002615 solution was injected three times and the combined reference item solution was injected six times. The thiourea solution was injected three times. The log Pow was calculated using a regression curve (log k' vs. logPow) and was found to be 3.9.
- Conclusions:
- In conclusion, using the HPLC method, the n-octanol/water partition coefficient of T002615 was determined to be log Pow=3.9 at 25 deg C.
Reference
Results
The chromatography of the test item showed one sharp main peak with a well-defined and reproducible retention time. The HPLC method was therefore considered to be suitable for the purpose of the study. Based on the chromatographic data, T002615 was considered to be stable during the test procedure.
The retention times of the individual measurements of the reference items, the test item andfor the determination of the dead time are given in Table 1. The mean retention times and the derived capacity factors are stated in Table 2. Using the corresponding log Pow values of the reference items from the OECD guideline, the regression coefficients were calculated as stated in Table 2. The log Pow value of the test item was calculated from the calibration equation.
Table 1: Retention times in minutes of the reference items and the test item
|
I.Run |
2.Run |
3.Run |
4.Run |
5.Run |
6.Run |
Thiourea(= dead time) |
1.898 |
1.901 |
1.899 |
|
||
Reference Items |
||||||
Nitrobenzene |
3.591 |
3.589 |
3.588 |
3.591 |
3.586 |
3.588 |
Bromobenzene |
6.042 |
6.043 |
6.040 |
6.045 |
6.034 |
6.043 |
Isopropylbenzene |
8.651 |
8.651 |
8.645 |
8.655 |
8.644 |
8.654 |
1,2,4-Trichlorobenzene |
11.000 |
11.000 |
10.993 |
11.008 |
11.001 |
11.009 |
Fluoranthene |
15.651 |
15.661 |
15.648 |
15.683 |
15.692 |
15.706 |
2,4-DDT |
28.240 |
28.236 |
28.213 |
28.259 |
28.254 |
28.200 |
Test Item |
||||||
T002615 |
9.073 |
9.061 |
9.068 |
|
||
Table 2: Results of Linear Regression of Log k'vs.Log Pow
|
Number |
Mean |
k' |
logk' |
logPow |
|
of |
retention |
|
|
|
|
analysis |
time [min] |
|
|
|
Thiourea(= dead time) |
3 |
1.90 |
- |
- |
- |
Reference Items: |
|||||
Nitrobenzene |
6 |
3.59 |
0.89 |
-0.05 |
1.9 |
Bromobenzene |
6 |
6.04 |
2.18 |
0.34 |
3.0 |
Isopropylbenzene |
6 |
8.65 |
3.55 |
0.55 |
3.7 |
1,2,4-Trichlorobenzene |
6 |
11.00 |
4.79 |
0.68 |
4.2 |
Fluoranthene |
6 |
15.67 |
7.25 |
0.86 |
4.7 |
2,4-DDT |
6 |
28.23 |
13.87 |
1.14 |
6.2 |
|
slope = |
|
|
0.279 |
|
Linear Regression: |
y-axis intercept = |
|
|
-0.516 |
|
|
coefficient ofregres |
sion= |
|
0.991 |
|
Table 3: Result of T002615 analyses
Number of analyses |
Retention time [min] |
k' |
logk' |
logPow |
Mean logPow |
1 2 3 |
9.07 9.06 9.07 |
3.78 3.77 3.77 |
0.57714 0.5764129 0.5768372 |
3.9 3.9 3.9 |
3.9 |
The tabulated values represent rounded results, which were obtained by calculation using the exact raw data.
Description of key information
The partition coefficient of T002615 was determined in a GLP study performed according to OECD Guideline 117 and EU Method A.8 (Klimisch 1, Tognucci, 2003).
The HPLC method was applied for the determination of the partition coefficient (Pow). The n-octanol/water partition coefficient of T002615 was determined to be log Pow=3.9 at 25°C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.9
- at the temperature of:
- 25 °C
Additional information
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