Registration Dossier
Registration Dossier
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EC number: 245-844-2 | CAS number: 23726-93-4
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Weight of Evidence approach, geometric mean of QSAR results:
Koc = 759.7 L/Kg
log Koc = 2.88
Key value for chemical safety assessment
- Koc at 20 °C:
- 759.7
Additional information
Three QSARs models, which are recommended by the ECHA guidance document on information requirements, were used in a weight of evidence approach to determine the adsorption coefficient of the registered substance.
The first and second models are KOCWIN v2.00, available from the US EPA (MCI and log Kow methodologies).
The adsorption coefficient (Koc) of the registered substance was estimated to be 712.1 L/kg and 1003 L/kg, calculated from the MCI and log Kow methodologies respectively, using an experimental log Kow value at 3.40.
The third model is TGD (2003). Based on the chemical class of Nonhydrophobics, the estimated adsorption coefficient of the registered substance was 613.8 L/kg (with an experimental log Kow at 3.40).
The summary of the estimated adsorption coefficients is presented in the table below:
|
(2E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one CAS N° 23726-93-4 Experimental Log Kow = 3.40 |
KOCWIN v2.00 – MCI approach |
Koc = 712.1 L/kg |
KOCWIN v2.00 – Kow approach |
Koc = 1003 L/kg |
TGD, 2003 |
Koc = 613.8 L/kg |
Geometric mean |
Koc = 759.7 L/kg Log Koc = 2.88 |
Based on these predictions, the Koc of the registered substance is estimated to be 759.7 L/kg, corresponding to a log Koc at 2.88 (geometric mean of QSAR results). This result indicates that the substance is low mobile in soils (according to P.J. McCall et al., 19811).
1 McCall P.J., Laskowski D.A., Swann R.L., and Dishburger H.J., (1981), “Measurement of sorption coefficients of organic chemicals and their use, in environmental fate analysis”, in Test Protocols for Environmental Fate and Movement of Toxicants. Proceedings of AOAC Symposium, AOAC,
Washington DC.
Mobility classification scheme:
Range of Koc |
Mobility class |
0 - 50 |
Very high |
50 - 150 |
High |
150 - 500 |
Medium |
500 - 2000 |
Low |
2000 - 5000 |
Slightly |
> 5000 |
Immobile |
[LogKoc: 2.88]
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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