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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
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
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
The result was obtained using an appropriate QSAR method (see attached QMRF and QPRF for details).
Water solubility:
> 0.002 - < 525.5 mg/L
Temp.:
20 °C
Remarks on result:
other: pH value not reported
Conclusions:
A water solubility range of 1.558E-03 to 5.255E+02 at 20-25 °C was obtained for the test substance using an appropriate calculation method. The result is considered to be reliable.

Description of key information

1,2-Ethanediamine, N-{3-(trihydroxysilyl)propyl}-,N-{(ethenylphenyl)methyl}derivate,hydrochlorides (individual components in neat form): 1.558E-03 to 5.255E+02 mg/L (QSAR)

Key value for chemical safety assessment

Water solubility:
525.5 mg/L

Additional information

Water solubility (mg/L) for the individual components (single ionised salt form) were determined using an appropriate calculation method which is considered to be reliable:

N-[3-(trihydroxysilyl)propyl]ethylenediamine monohydrochloride: 5.255E+02

(2-aminoethyl)[(4 -vinylphenyl)methyl][3 -(trihydroxysilyl)propyl] amine hydrochloride: 5.250E+02

N-[3-(trihydroxysilyl)propyl]-N'-(4-vinylbenzyl)-1,2-ethanediamine hydrochloride: 5.25E+02

N-[3-(trihydroxysilyl)propyl]-N,N'-di(4-vinylbenzyl)-1,2- ethanediamine hydrochloride: 11.696

N-[3-(trihydroxysilyl)propyl]-N’,N'-di(4-vinylbenzyl)-1,2- ethanediamine hydrochloride: 7.882

N-[3-(trihydroxysilyl)propyl]-N,N’,N'-tri(vinylbenzyl)-1,2- ethanediamine hydrochloride: 1.558E-03

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

 

The water solubility of neat methanol (miscible) is provided as a supporting study. The presence of the silane components in the solution will have an impact on the water solubility, so this value should also be considered as hypothetical.