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EC number: 440-020-0 | CAS number: 61668-40-4
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
The partition coefficient of Arctical has been determined experimentally as log P > 6.2 at 40°C under OECD TG 117 (HPLC) . Two QSAR models have been used as supporting evidence to estimate a discrete value for log P and resulted in a mean value of 5.4 which will be further used for regulatory endpoints.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.4
- at the temperature of:
- 25 °C
Additional information
The HPLC method was used to experimentally determine the logPow. The test substance was measured after the last reference substance DDT meaning that the logPow will be > 6.2. As above logPow 6 there is a decreasing relationship between logKow and bioaccumulation QSAR models were used to estimate the logPow. The QSAR models EPIWEB 4.0 (KOWWIN) and SPARC (on-line calculator) were used in order to gain supplementary information on the height of the logPow value as the experimental logPow was determined to be > 6.2. The validity and applicability criteria, as described in the REACH guidance, of the QSAR estimations have not been evaluated in detail. However, KOWWIN and SPARC are known and reliable calculation tools for this endpoint and therefore these estimations can be used as supporting evidence in a weight-of-evidence approach (Dearden et al., 2003 and REACH guidance 7a, 2008). When using the smiles notation CCO\C=C\CCCCCCCC of Arctical as input in both models, KOWWIN estimated the log Kow value to be 4.76 whereas SPARC gave a value of 5.98 (independent from pH). It was chosen to use the mean value of 5.4 coming from these two predictions for all regulatory endpoints. This value is roughly within the standard errors of both programs as indicated in REACH guidance 7a (2008). In view of the substance containing an alkyl chain with one oxygen conjugated with a double bond the substance can be considered to be in the applicability domain of the models: there are no specific features that indicates uncertainty.
Carreira, L. A., S. Hilal and S. W. Karickhoff, "Estimation of Chemical Reactivity Parameters and Physical Properties of Organic Molecules Using SPARC," (Book Chapter). Theoretical and Computational Chemistry, Quantitative Treatment of Solute/Solvent Interactions, Eds. P. Politzer and J. S. Murray, Elsevier Publishers, 1994.
US EPA Estimation Programs Interface Suite for Microsoft Windows, v4.0; US EPA, Washington DC, USA
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