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EC number: 241-516-8 | CAS number: 17517-01-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 7 July 2007 to 14 August 2007
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 007
- Report date:
- 2007
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- 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-dimethyl-3-(octadecyloxy)propylamine
- EC Number:
- 241-516-8
- EC Name:
- N,N-dimethyl-3-(octadecyloxy)propylamine
- Cas Number:
- 17517-01-0
- Molecular formula:
- C23H49NO
- IUPAC Name:
- dimethyl[3-(octadecyloxy)propyl]amine
- Reference substance name:
- Unknown impurities
- IUPAC Name:
- Unknown impurities
- Test material form:
- liquid
Constituent 1
impurity 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- pH:
- 12
- Remarks on result:
- other: Non-ionized form
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.18
- pH:
- 7
- Remarks on result:
- other: Ionized form of the test material calculated from the value of non-ionized form determined by KOWWIN.
- Details on results:
- To satisfy the requirements of the method guideline, the pH of mobile phase was set as 12.0 to ensure that the test material was in its non-ionized form. However, for environmental assessment, as estimation of the partition coefficient at a neutral pH is also required and this can be obtained from the relationship between partition coefficient, dissociation constant and pH.
Using the experimentally derived partition coefficient limit value of greater than 3.16 x 10^6, an estimated partition coefficient value at pH 7 of greater than 1.20 x 10^4 was obtained, log10Pow >4.08. However it was recognized that the use of this figure may be limited due to it initially originating form a limit value, albeit the maximum value that can be achieved using the OECD Method 117 procedure. The calculation was therefore repeated using an alternative partition coefficient value for the non-ionized form of the test material, obtained by a fragment constant methodology, KOWWIN, version 1.67 (2000 U.S. Environmental Protection Agency). The partition coefficient on the non-ionized form of the test material was calculated to be 4.02 x 10^8, resulting in an estimated partition coefficient of 1.52 x 10^6 at pH7, log10Pow 6.18. Critically however, based on structural information and observations made during the water solubility test, the test material may demonstrate surface active properties in its ionized state, as expected at pH7.
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the test material at pH 12 has been determined to be greater than 3.16 x 10^6, log10 Pow> 6.50. The partition coefficient of the ionized form of the test material at pH 7 was estimated to be 1.52 x 10^6, log10 Pow 6.18
- Executive summary:
The determination was carried out using the HPLC Method, Method 117 of the OECD Guideline for Testing of Chemicals.
The test material (0.1006 g) was diluted to 100 mL with methanol. The sample, thiourea (for the determination of the dead time) and reference standard solutions were injected in duplicate using HPLC.
The pH of mobile phase was set as 12.0 by ammonia solution to ensure that the test material was in its non-ionized form. The dissociation constant of the tertiary amine group has been estimated to be 9.42 (Advanced Chemistry Development, Inc., ACD/pKa, version 8.03). For environmental assessment, as estimation of the partition coefficient at a neutral pH is also required, thus this was estimated from the relationship between partition coefficient, dissociation constant and pH.
The partition coefficient of the test material at pH 12 has been determined to be greater than 3.16 x 10^6, log10 Pow > 6.50. The partition coefficient of the ionized form of the test material at pH 7 was estimated to be 1.52 x 10^6, log10 Pow 6.18.
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