Registration Dossier
Registration Dossier
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EC number: 265-450-4 | CAS number: 65113-95-3
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
The Partition coefficient (Log Kow) of the substance is estimated to be 4.42-4.84.
Key value for chemical safety assessment
Additional information
The partition coefficient of the test material was estimated using the calculation software KOWWIN v. 1.68 (EPISuite v 4.1) and the partition coefficients calculated for the three main components of the substance presented as a range. The calculation was performed with a validated model and is considered to be a good representation of the physical-chemical properties of the substance. The calculation was therefore assigned a reliability score of 2 in accordance with the criteria for assessing data quality, as outlined in Klimisch (1997). The estimated values for the three components are:
3-Penten-2-one, 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-, (3E)-, CAS 72717-08-9, concentration range 30-50% w/w in the substance: Estimated Log Kow = 4.84
4-Penten-2-one, 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-, (E)-, concentration range 20-30% w/w in the substance: Estimated Log Kow = 4.42
5-hexen-3-one, 6-(2,2,3-trimethyl-3-cyclopenten-1-yl)- (5E)-, CAS 72717-0607, concentration range 10-20% w/w in the substance: Estimated Log Kow = 4.50
Taking into consideration analogue data (see following paragraph), the KOWWIN model is considered to slightly overestimate the partition coefficient of the test substance components. Therefore the model estimates are considered to be conservative and worst-case for the purposes of classification and the PBT assessment.
A supporting study was provided in the form of a partition coefficient study on the read-across substance 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)pent-4-en-2-ol (Ebanol). The partition coefficient was determined by the OECD Guidelines for Testing of Chemicals, Method No. 117 and performed according to GLP and was therefore assigned a reliability score of 2. The partition coefficient of Ebanol (Log Kow) was determined to be 4.2. For the purposes of comparison the estimated value using the calculation software KOWWIN v. 1.68 (EPISuite v 4.1) is log Pow 4.93. The results were included to demonstrate comparability in physical-chemical properties between the two substances since data on Ebanol has been used in this dossier to address certain endpoints for MTCP Crude on the basis of read-across (for further details see read-across justification document, attached in section 13).
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