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EC number: 219-433-3 | CAS number: 2436-90-0
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:
- From June 21 to 23, 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: well described study according to GLP and OECD guideline 117 without any deviation
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other 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)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 5.796
- Temp.:
- 25 °C
- pH:
- 5.5
- Remarks on result:
- other: SD: 0.011; mean area of peak 1: 29.7362 mAU*min
- Type:
- log Pow
- Partition coefficient:
- 5.866
- Temp.:
- 25 °C
- pH:
- 5.5
- Remarks on result:
- other: SD: 0.012; mean area of peak 2: 1.5052 mAU*min
- Details on results:
- - Retention times of reference substances used for calibration: See table 2
- Dead time: 1.497 ± 0.002 min, RSD: 0.1%
- Equation of the regression: log k = 0.3731 * log Pow - 0.9205; with a coefficient of determination, r^2 = 0.9919
- See tables 3, 4 and 5 for more details - Conclusions:
- Under the test conditions, the chromatogram of dimethyloctadiene gave two peaks with log Pow values of 5.796 ± 0.011 (peak 1: 29.7362 mAU*min) and 5.866 ± 0.012 (peak 2: 1.5052 mAU*min) at 25 ºC. It is believed that dimethyloctadiene consists mainly of the first peak, indicating that the log Pow should be regarded as 5.796 ± 0.011.
- Executive summary:
A GLP study was conducted to determine the partition coefficient of dimethyloctadiene according to OECD Guideline 117, HPLC method.
Under the test conditions, the chromatogram of dimethyloctadiene gave two peaks with log Pow values of 5.796 ± 0.011 (peak 1: 29.7362 mAU*min) and 5.866 ± 0.012 (peak 2: 1.5052 mAU*min) at 25 ºC. It is believed that dimethyloctadiene consists mainly of the first peak, indicating that the log Pow should be regarded as 5.796 ± 0.011.
Reference
Table 2: Log K and log Pow of reference items
Compound |
log K |
log Pow |
Acetophenone |
-0.293 |
1.7 |
Naphthaline |
0.4194 |
3.6 |
Diphenylether |
0.585 |
4.2 |
Phenanthrene |
0.7596 |
4.5 |
Fluoranthene |
0.9317 |
4.7 |
Triphenylamine |
1.2006 |
5.7 |
DDT |
1.3615 |
6.2 |
Table 3: Retention time, capacity factor, log capacity factor and log Pow of test item
Peak |
Measurement No. |
RT 1 (min.) |
Area peak 1 (mAU*min.) |
K |
log K |
log Pow |
Peak 1 |
1 |
27.410 |
30.7056 |
17.3140 |
1.2384 |
5.786 |
2 |
27.593 |
30.0671 |
17.4363 |
1.2415 |
5.794 |
|
3 |
27.901 |
28.4359 |
17.6421 |
1.2466 |
5.808 |
|
Mean |
27.635 |
29.7362 |
|
|
5.796 |
|
Standard deviation |
0.248 |
3.94% |
|
|
0.011 |
|
Peak 2 |
1 |
29.003 |
1.1890 |
18.3784 |
1.2643 |
5.855 |
2 |
29.208 |
1.7916 |
18.5154 |
1.2675 |
5.864 |
|
3 |
29.549 |
1.5350 |
18.7432 |
1.2728 |
5.878 |
|
Mean |
29.253 |
1.5052 |
|
|
5.866 |
|
Standard deviation |
0.276 |
20.09% |
|
|
0.012 |
log Pow was calculated from the capacity factor as follows: log Pow = (log K + 0.9205) / 0.3731
Table 4: Validity criteria and results
Peak |
Parameter |
Criterion |
Found |
Assessment |
Peak 1 |
Range (Max – Min. log Pow) |
< 0.1 |
0.022 |
valid |
Value within range of ref. items |
1.70 - 6.20 |
5.796 ± 0.011 |
valid |
|
Peak |
Range (Max – Min. log Pow) |
< 0.1 |
0.023 |
valid |
Value within range of ref. items |
1.70 - 6.20 |
5.866 ± 0.012 |
valid |
Description of key information
Under the test conditions, the chromatogram of dimethyloctadiene gave two peaks with log Pow values of 5.796 ± 0.011 (peak 1: 29.7362 mAU*min) and 5.866 ± 0.012 (peak 2: 1.5052 mAU*min) at 25 ºC. It is believed that dimethyloctadiene consists mainly of the first peak, indicating that the log Pow should be regarded as 5.796 ± 0.011.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.796
- at the temperature of:
- 25 °C
Additional information
Key study well described according to GLP and OECD guideline 117 without any deviation. Therefore the result may be used as end point for the partition coefficient.
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