Registration Dossier
Registration Dossier
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EC number: 221-329-8 | CAS number: 3068-78-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter
Reference
Description of key information
N-[3-(trihydroxysilyl)propylcyclohexylamine]: log Koc = 0.968 at pH 7 (QSAR)
Key value for chemical safety assessment
- Koc at 20 °C:
- 9.29
Additional information
N-[3-(trimethoxysilyl)propylcyclohexylamine] (CAS 3068-78-8) degrades rapidly in water through hydrolysis and forms N-[3-(trihydroxysilyl)propylcyclohexylamine] and methanol (half-life = 4.1 min at 25 °C and pH 7). The silanol hydrolysis product has a very low octanol-water partition coefficient (-0.1 based on QSAR) and thus low potential for adsorption. The other hydrolysis product, methanol, has a negligible potential for adsorption as well based on the low log Kow (OECD, 2004). Thus, in accordance with Annex VIII, 9.3.1., column 2 of Regulation (EC) No 1907/2006, the adsorption/desorption screening test does not need to be conducted.
Since the parent compound is not stable in the environment further information on the adsorption behavior of the silanol hydrolysis product N-[3-(trihydroxysilyl)propyl]cyclohexylamine for the purposes of the chemical safety assessment, was collected using an appropriate calculation method.
The ionization of N-[3-(trihydroxysilyl)propylcyclohexylamine], was first examined in order to select an appropriate calculation method for the adsorption coefficient. No environmentally relevant pKa values could be determined neither by SPARC v4.6 nor by the OECD QSAR Toolbox v.4.1. Therefore the ‘non-hydrophobics’ log Kow-based prediction method developed by Sabljić and Güsten (1995) for the European Commission, and recommended in EU Guidance was used for the Koc calculation.
The relevant equation is:
Log Koc= 0.52 log Kow+ 1.02
A log Koc of 0.968 (Koc: 9.29) at pH 7 was calculated, which indicates the low adsorption potential of the substance to organic carbons in soil. This value was used for the chemical safety assessment.
Reference:
Sabljić A and Güsten H (1995) QSARs for soil sorption. in: overview of structure-activity relationships for environmental endpoints. Hermens JLM (ed), report prepared wtihin the framework of the project "QSAR for prediction of fate and effects of chemicals in the environment", an international project of the Environmental Technologies RTD programme (DG XII/D-1) of the European Commission under contract number EV5V-CT92-0211.
[LogKoc: 0.968]
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