Registration Dossier
Registration Dossier
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EC number: 308-662-5 | CAS number: 98171-53-0
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
A new log Pow study (Estimation method based on individual solubilities in octanol and water) is available. In this tstudy the log POW was determined to be -1.84 - (-0.26).
However, the test item is a UVCB consisting of homologues with a defined structure. Each homologue has its own partitioning in the environment which effects also other parameter like e.g. KOC. Therefore, a define value derived by experimental studies may be considered to have some shortcoming: In order to deviate a KOC value and finally PNEC values for sediment- and soil organisms to be used in the risk assessment, the POW value was modelled additionally by QSAR (KOWwin vs. 1.68 of EpiSuite, US EPA). The individual POW values were used to derive a weighted mean log POW. Therefore, the individual log POW values were multiplied with the individual amount according to the shares of the homologues in the UVCB, and subsequently summed up to create a define value. The deviated log POW value is 1.69. The modelled KOW integrates the individual KOW values for the homologues, taking into account the contributing share of each homologue (depending on the percental share of each alkyl chain within the fatty acid distribution of the raw material - coconut oil: with C-chain distribution from C8 -18).
In order to verify that the substructures are in the applicability domain confirming calculations were performed for the substructures by the QSAR tool Catalogic 5.12.1 (part of OECD toolbox). By choosing the model BCF base-line model v. 02.09), the structures were checked for the applicability domain and the log KOW (also valid for EpiSuite). All substructures are in the applicability domain of KOWwin v.1.68 and Catalogic 5.12.1.
For the risk assessment the modelled value of log KOW: 1.69 is used.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.69
- at the temperature of:
- 20 °C
Additional information
In a experimental study (Estimation method based on individual solubilities in octanol and water) a range for the log Pow of -1.84 - (-0.26) was found.
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