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EC number: 937-688-5 | CAS number: 1391530-05-4
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Testing was performed according to guideline
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
Test guideline
- 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
Test material
- Reference substance name:
- N,N'-bis[3-(dimethylamino)propyl]-9-nonyl-10-octylnonadecanediamide; N-[3-(dimethylamino)propyl]-9-[2-(7-{[3-(dimethylamino)propyl]carbamoyl}heptyl)-3-[(2E)-oct-2-en-1-yl]-4-pentylcyclohexyl]nonanamide; N-[3-(dimethylamino)propyl]-9-[2-(7-{[3-(dimethylamino)propyl]carbamoyl}heptyl)-3-octyl-4-pentylcyclohexyl]nonanamide
- EC Number:
- 937-688-5
- Cas Number:
- 1391530-05-4
- Molecular formula:
- C46H82N4O2 to C46H94N4O2
- IUPAC Name:
- N,N'-bis[3-(dimethylamino)propyl]-9-nonyl-10-octylnonadecanediamide; N-[3-(dimethylamino)propyl]-9-[2-(7-{[3-(dimethylamino)propyl]carbamoyl}heptyl)-3-[(2E)-oct-2-en-1-yl]-4-pentylcyclohexyl]nonanamide; N-[3-(dimethylamino)propyl]-9-[2-(7-{[3-(dimethylamino)propyl]carbamoyl}heptyl)-3-octyl-4-pentylcyclohexyl]nonanamide
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- > 9.4
- Temp.:
- 40 °C
- pH:
- 10.7
- Details on results:
- The HPLC chromatogram showed a single peak eluting at approx. 61.9 min. By extrapolation of the calibration curve the logPow was determined to be > 9.4
Any other information on results incl. tables
Table 3: Results
Injection |
Retention Time (min) |
Capacity Factor (k) |
Log k |
Log Pow |
1 |
61.905 |
> 37.7 |
> 1.58 |
> 9.4 |
2 |
61.946 |
>37.7 |
> 1.58 |
> 9.4 |
The test material has a predicted dissociation constant (pKa) of 9.45 ± 0.28 using ACD/I-Lab Web Service (ACD/pka 8.03). Testing was performed at pH 10.7 to obtain the test material in its non-ionized form. As testing was carried out at pH 10.7, a correction was made to obtain an estimated logPow value for the test material at an environmentally relevant pH (pH 7). The corrected logPow (P'ow) was calculated using the equation:
P'ow = Pow/1 +10(pka-pH)
The test material has a P'ow (corrected partition coefficient) of > 8.88 x106 and a logP'ow of > 6.95 at pH 7
Applicant's summary and conclusion
- Conclusions:
- The logPow of the substance is > 9.4 indicating the substance has a potential to bioaccumulate in the environment.
- Executive summary:
The partition coefficient of the substance was determined by an HPLC method according to the guidelines in EU method A.8.
The logPow of the substance is > 9.4 at pH 10.7. Using computer estimation software, ACD/I-Lab Web Service (ACD/pka 8.03), the logPow was estimated to be >6.95 at pH 7.0
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