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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Principles of method if other than guideline:
The result was obtained using an appropriate QSAR method (see attached QMRF and QPRF for details).
GLP compliance:
no
Type of method:
other: QSAR
Type:
log Pow
Partition coefficient:
> -2.21 - < 6.93
Temp.:
20 °C
Remarks on result:
other: pH value not reported
Conclusions:
An octanol-water partition coefficient range of -2.21 to 6.93 was obtained using an accepted calculation method. The result is considered to be reliable.

Description of key information

Log Kow for 1,2-Ethanediamine, N-{3-(trimethoxysilyl)propyl}-,N-{(ethenylphenyl)methyl}derivate,hydrochlorides (individual components in neat form): -2.21 to 6.93 (QSAR) 

Key value for chemical safety assessment

Additional information

Log Kow values for the individual components (single ionised salt form) were determined using an appropriate calculation method which is considered to be reliable:

N-[3-(trimethoxysilyl)propyl]ethylenediamine monohydrochloride: -2.21

(2-aminoethyl)[(4-vinylphenyl)methyl][3-(trimethoxysilyl)propyl] amine hydrochloride: 1.03

N-[3-(trimethoxysilyl)propyl]-N'-(4-vinylbenzyl)-1,2-ethanediamine hydrochloride: 0.95

N-[3-(trimethoxysilyl)propyl]-N,N'-di(4-vinylbenzyl)-1,2- ethanediamine hydrochloride: 4.1

N-[3-(trimethoxysilyl)propyl]-N’,N'-di(4-vinylbenzyl)-1,2- ethanediamine hydrochloride: 3.77

N-[3-(trimethoxysilyl)propyl]-N,N’,N'-tri(vinylbenzyl)-1,2- ethanediamine hydrochloride: 6.93

These log kow values represent the individual components in neat form. Since the substance iscomprised of ca. 40% w/w silane and ca. 60% w/w methanol (methanol is an additive necessary to preserve the substance’s stability), the log kow values quoted for the individual components in neat form should be considered as hypothetical.

 

The log kow of neat methanol (-0.82 to -0.64) is provided as a supporting study. The presence of the silane components in the solution will have an impact on the log kow, so this value should also be considered as hypothetical.