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EC number: 948-066-8 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Ethanol, 2-(2-butoxyethoxy)-, reaction products with phosphorus oxide (P2O5), compds. with N,N-dimethylcyclohexanamine
- EC Number:
- 948-066-8
- Molecular formula:
- C16H36NO6P C24H52NO8P C24H53NO11P2 C32H68NO10P C8H17N H3O4P
- IUPAC Name:
- Ethanol, 2-(2-butoxyethoxy)-, reaction products with phosphorus oxide (P2O5), compds. with N,N-dimethylcyclohexanamine
- Test material form:
- liquid: viscous
Constituent 1
- Specific details on test material used for the study:
- Description: High-viscous, colourless to yellowish liquid
Expiry date: 22 November 2019
Storage conditions: Controlled room temperature (15-25oC, <70% relative humidity)
Safety precautions: Routine safety precautions (gloves, goggles, face mask, lab coat) for unknown materials will be applied to ensure personnel health and safety.
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 1.25
- Temp.:
- 25 °C
- pH:
- ca. 8
- Details on results:
- Based on the detectable very wide peak on the chromatograms, it can be presumed, that it contains more components. The estimated partition coefficient value of the most characteristic peak from the test item is found to be 1.25 ± 0.004 (with 95% confidence interval) using the acetonitrile and 50 mM pH 8 buffer in ratio 40/60 as eluent. Using the lower buffer capacity in the eluent, the partition coefficient value of the most characteristic peak was slightly changed to 1.50 ± 0.004 (with 95% confidence interval).
Any other information on results incl. tables
Chemical name |
log Pow |
Retention time |
log k |
log Pow |
Repeatability |
Reproducibility |
OECD 117 |
min |
calculated |
calculated |
Δ log Pow (calculated max- min) |
Δ log Pow (nominal- calculated) |
|
Thiourea |
- |
2.38 |
for determination of dead time |
|||
2.38 |
||||||
2.38 |
||||||
2.37 |
||||||
2.38 |
||||||
2.38 |
||||||
Mean |
2.38 |
|||||
RSD% |
0.17 |
|||||
Acetanilide |
1.0 |
4.42 |
-0.066 |
0.8 |
0.01 |
0.23 |
4.42 |
-0.066 |
0.8 |
||||
4.41 |
-0.068 |
0.8 |
||||
4.40 |
-0.071 |
0.8 |
||||
4.43 |
-0.064 |
0.8 |
||||
4.42 |
-0.066 |
0.8 |
||||
Mean |
4.42 |
-0.067 |
0.8 |
|||
RSD% |
0.23 |
- |
0.56 |
|||
Benzonitrile |
1.6 |
9.66 |
0.486 |
1.8 |
0.002 |
0.25 |
9.65 |
0.485 |
1.8 |
||||
9.67 |
0.487 |
1.8 |
||||
9.66 |
0.486 |
1.8 |
||||
9.66 |
0.486 |
1.8 |
||||
9.67 |
0.487 |
1.8 |
||||
Mean |
9.66 |
0.486 |
1.8 |
|||
RSD% |
0.08 |
- |
0.05 |
|||
Methyl benzoate |
2.1 |
13.96 |
0.687 |
2.2 |
0.002 |
0.14 |
13.95 |
0.687 |
2.2 |
||||
13.98 |
0.688 |
2.2 |
||||
13.98 |
0.688 |
2.2 |
||||
13.98 |
0.688 |
2.2 |
||||
13.97 |
0.688 |
2.2 |
||||
Mean |
13.97 |
0.688 |
2.2 |
|||
RSD% |
0.09 |
- |
0.04 |
|||
Ethyl benzoate |
2.6 |
23.41 |
0.947 |
2.7 |
0.003 |
0.15 |
23.42 |
0.947 |
2.7 |
||||
23.48 |
0.948 |
2.8 |
||||
23.46 |
0.948 |
2.8 |
||||
23.49 |
0.948 |
2.8 |
||||
23.48 |
0.948 |
2.8 |
||||
Mean |
23.46 |
0.948 |
2.8 |
|||
RSD% |
0.14 |
- |
0.05 |
|||
Benzophenone |
3.2 |
33.76 |
1.120 |
3.1 |
0.004 |
0.11 |
33.77 |
1.121 |
3.1 |
||||
33.83 |
1.121 |
3.1 |
||||
33.86 |
1.122 |
3.1 |
||||
33.89 |
1.122 |
3.1 |
||||
33.91 |
1.122 |
3.1 |
||||
Mean |
33.84 |
1.121 |
3.1 |
|||
RSD% |
0.18 |
- |
0.05 |
|||
Naphthalene |
3.6 |
47.52 |
1.278 |
3.4 |
0.005 |
0.20 |
47.55 |
1.279 |
3.4 |
||||
47.66 |
1.280 |
3.4 |
||||
47.66 |
1.280 |
3.4 |
||||
47.74 |
1.280 |
3.4 |
||||
47.78 |
1.281 |
3.4 |
||||
Mean |
47.65 |
1.280 |
3.4 |
|||
RSD% |
0.21 |
- |
0.06 |
|||
Detected peaks from the Test item |
Retention time |
log k |
log Pow |
Repeatability |
min |
calculated |
calculated |
Δ log Pow (calculatedmax-min) |
|
I |
2.00 |
- |
- |
- |
1.99 |
||||
1.89 |
||||
1.89 |
||||
1.89 |
||||
1.90 |
||||
Mean |
1.93 |
|||
RSD% |
2.76 |
|||
Conf. Int. (95%) |
0.06 |
|||
II |
2.05 |
- |
- |
- |
2.04 |
||||
2.04 |
||||
2.04 |
||||
2.04 |
||||
2.05 |
||||
Mean |
2.04 |
|||
RSD% |
0.25 |
|||
Conf. Int. (95%) |
0.01 |
|||
III |
3.49 |
-0.330 |
0.25 |
0.008 |
3.49 |
-0.330 |
0.25 |
||
3.48 |
-0.334 |
0.24 |
||
3.48 |
-0.334 |
0.24 |
||
3.48 |
-0.334 |
0.24 |
||
3.49 |
-0.330 |
0.25 |
||
Mean |
3.49 |
-0.332 |
0.25 |
|
RSD% |
0.16 |
- |
1.70 |
|
Conf. Int. (95%) |
0.01 |
- |
0.004 |
|
IV |
5.97 |
0.179 |
1.25 |
0.009 |
5.98 |
0.180 |
1.25 |
||
5.96 |
0.178 |
1.25 |
||
5.95 |
0.177 |
1.24 |
||
5.94 |
0.175 |
1.24 |
||
5.96 |
0.178 |
1.25 |
||
Mean |
5.96 |
0.178 |
1.25 |
|
RSD% |
0.24 |
- |
0.27 |
|
Conf. Int. (95%) |
0.01 |
- |
0.004 |
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the test item was estimated using the HPLC method with two types of eluent. Using the same conditions except the buffer content (50 or 25 mM) in the eluent, slightly different values were obtained to the test item. This individuality can be a result of the UVCB characteristic of the test item, due to the different dissociation constant value of the different components, which are not known.
Based on the detectable very wide peak on the chromatograms, it can be presumed, that it contains more components. The estimated partition coefficient value of the most characteristic peak from the test item is found to be 1.25 ± 0.004 (with 95% confidence interval) using the acetonitrile and 50 mM pH 8 buffer in ratio 40/60 as eluent. Using the lower buffer capacity in the eluent, the partition coefficient value of the most characteristic peak was slightly changed to 1.50 ± 0.004 (with 95% confidence interval). - Executive summary:
The partition coefficient of Ethanol, 2-(2-butoxyethoxy)-, reaction products with phosphorus oxide (P2O5), compds. with N,N-dimethylcyclohexanamine was estimated using a HPLC method.The estimated log Powof the most characteristic peak from the test item based on the chromatograms is 1.25 ± 0.004 (with 95% confidence interval) using acetonitrile and 50 mM pH 8 buffer in ratio 4/6 as eluent.
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