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EC number: 427-370-1 | CAS number: 164288-56-6
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
The aim of this study was to assess the log Kow of the test substance:
The chemical substance is expected to exhibit the properties of a surfactant in the octanol-water system, which means that measurement by the shake-flask method is not possible. Also, estimation by high-performance liquid chromatography (HPLC) is not possible, primarily because cationic surfactants interact with HPLC columns by forces other than partition. Furthermore, little valid reference data exist for cationic surfactants, and hence HPLC estimation would be very unreliable.
The ratio of the solubility of the test substance in octanol to its solubility in water would not be a valid estimation method, due to the self-aggregation properties of a surfactant.
The conventional method to estimate Kow of organic compounds without requiring a laboratory study is by a fragment addition method. The method used was the KOWWIN program of Howard and Meylan. The lack of valid reference data for surfactants limits the extent of validation of an estimate, but does not make it impossible.
The KOWWIN program is the most modern program of its type, and has been fully described in the literature (P.H. Howard, WM Meylan, J Pharm, Sci., 84(1) 83-92, 1995). Its ability to predict log Kow is superior tto that of the program CLOGP (which is based on the Hansch and Leo method, and described in OECD Method 117). The two programs differ in the way that molecular fragments are defined. The method is first validated then applied to the test substance. Validation of an estimation method relies upon the availability of appropriate substances of known log Kow for inclusion in the debelopment of the method. In the case of the present substance it is considered that the following structural types should be examined:
1. the tetra-substitued ammonium group
2. a long chain amide, or acid if there is unsufficient litterature for amides
3. substitued amides
4. the hydroxy group attached to two methylene groups the hydroxyde or chloride counter ion is not considered to be significant in determining the partition coefficient. A lipophilic anion would exert a significant effect, but chloride and hydroxyde are not lipophilic.
The values of Kow are moderately Iow, suggesting that it will not have strong affinity for organic matter in soil or in organisms. However, its known surfactant properties may also exert an unknown influence on its uptake and adsorption.
For ecotoxicological purposes, the value of -0.09 should be taken then.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.09
- at the temperature of:
- 20 °C
Additional information
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