Registration Dossier
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EC number: 416-210-4 | CAS number: 128119-70-0
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
The partition coefficient was determined using the shake-flask method according to OECD Guideline 107 and EU Method A.8 in compliance with GLP. The partition coefficient (n-octanol/water) of Bornafix has been determined as: Log P > 3.31 at 19°C. To determine a point value for Kow further information is derived using the experimental Koc as input into a Koc-QSAR with a log Kow as input but has in the present case be used to calculate the log Kow of Bornafix: 3.86.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.86
- at the temperature of:
- 19 °C
Additional information
The available shake flask method gives a log Kow value > 3.31 because the substance could not be measured in the water phase. The result of this study is difficult to use for risk assessment and therefore additional information is used to derive a point value. Therefore a QSAR have additionally been used for deriving the log Kow. The Koc-QSAR for "predominantly hydrophobics" from EUSES (Sabljic et al. (1995), Lijzen and Rikken (2004)) has now been used to calculate the log Kow with the input of the experimentally determined Koc. This was considered the most appropriate QSAR because the experimental Koc value is determined with HPLC, which is also the main method to measure the log Kow. The QSAR reads: Koc = (1.26 x Kow^0.81)/1000.
From this equation the Kow can be determined when a reliable (measured) Koc is available. This algorithm is a transparent regression equation. The applicability domain is presented in Sabljic et al. (1995) and the uncertainty is low as can be seen from the r2 being 0.89 and n=81 s.e. = 0.45. For Bornafix the value is calculated as follows: Koc (being 1700) = (1.26 x Kow^0.81)/1000 -> Kow = 7244 = log Kow = 3.86. Bornafix is in the applicability domain of this QSAR because it can be considered a predominantly hydrophobic: the substance has a fairly low water solubility of 57 mg/l and consists of mainly carbons and hydrogens. The two oxygens in the structure are belonging to an ether and an alcohol substructure, which are fairly hydrophobic and non-reactive. The uncertainty of this log Kow prediction is low. Bornafix is in the applicability domain of the method and the Koc determinations Sablic et al. (1995) are done with HPLC which is also often used to determine the log Kow. Therefore this result is sufficiently adequate and the Log Kow of 3.86 will be used for the risk assessment.
In addition, also the EpiSuite and SPARC QSARs have been run to calculate the log Kow values, which were 3.49 and 3.37, respectively. These values further support the log Kow selected.
Rikken, M and Lijzen, 2004,http://www.rivm.nl/bibliotheek/rapporten/601900005.pdf; Sabljic, A., Güsten, H., Verhaar, H., and Hermens, J., 1995, QSAR modelling of soil sorption. Improvements and systematics of log Koc vs. log Kow correlations.Chemosphere 31, 4489 - 4514.
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