Registration Dossier
Registration Dossier
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EC number: 203-055-0 | CAS number: 102-79-4
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
QSAR_KOCWIN v2.01 (EPIWIN): Koc: 10 L/kg (MCI Method)Key value for chemical safety assessment
- Koc at 20 °C:
- 10
Additional information
Based on the experimentally determined low log Pow value of 0.58 (BASF AG, 1993), the endpoint for adsorption/desorption can be waived in accordance with REACH Regulation, Annex VIII, Section 9.3.1, column 2.
Nevertheless, the Koc value has been determined by QSAR calculations (Chemservice S.A., 2015; Chemservice S.A., 2011, updated 2022). For the PNECsediment and PNECsoil calculation using the EPM, the Koc value is used as input parameter.
The soil adsorption for BDEA has been calculated with the computer program KOCWIN v2.01(Chemservice S.A., 2015; updated 2022). This tool estimates the organic carbon-normalized sorption coefficient for soil (and also for sediment), which is designated as Koc. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as with the traditional method which is based on logPow.
For the substance Butyldiethanolamine (BDEA) the traditional method gives a Koc of 2.279 L/kg (based on log Kow = 0.58; BASF AG, 1993), whereby the MCI method reveals a value of 10 L/kg as result. The MCI method is taken more seriously into account due to the fact, that it includes improved correction factors.
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