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EC number: 916-226-6 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
The QSAR determination of the carbon partition coefficient for Quaternary propxylated fatty amine using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed values of 18 L/kg (logKow method) and 19600 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.
Key value for chemical safety assessment
- Koc at 20 °C:
- 19 600
Additional information
Koc values are commonly determined applying the HPLC or the batch equilitbrium method. Both methods are not applicable for the substance as:
- the substance contains components which cannot be detected via common detectors hampering the determination of the partition coefficient by the means of the HPLC-method
- the substance as a whole has surface active properties hampering the reliable determination of the partition coefficient by the means of the batch equilibrium as well as the HPLC-method
Therefore, the partition behaviour of the substance was preferably described by the logKoc values of the individual components accounting for:
-0.41 (Log Kow method, experimentally determined), -0.85 (MCI method) (propane-1,2 -diole, CAS No.57-55-6)
4.29 (MCI method), 1.24 (Log Kow method) (Benzenemethanaminium, N-dodecyl-N,N-bis(2-hydroxypropyl)-, chloride (“Quaternary propoxylated fatty amine”), CAS No.65059-91-8)
2.00 (Log Kow method, experimentally determined), 2.65 (MCI method) (benzyl chloride, CAS No.100-44-7)
2.57 (MCI method), 2.65 (Log Kow method) (1,1'-(dodecylimino)dipropan-2-ol (“Propoxylated fatty amine”))
In the absence of measured data, the Koc values for the four components were predicted using the Estimation Program Interface EPI-Suite version 4.1. The applied estimation modell is assumed to be applicable for benzyl chloride as well as propane-1,2 -diole as the molecular weight as well as structural fragments of the two substances are within the modell domain.
The "Quaternary propoxylated fatty amine" is a Quaternary Ammonium Compound (QAC). Adsorption of QACs seem to occur mainly by an ion-exchange mechanism and depends on cation-exchange capacity of the sorbent and variety of other parameters. The training set for the Koc estimation of this program did not include any QACs. Therefore, the Koc estimate is outside the program's prediction domain. Nevertheless, this value was used in the scope of the hazard assessment.
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