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Diss Factsheets

Physical & Chemical properties

Water solubility

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2011
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
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
Key result
Remarks on result:
other: Multi-constituent substance: the water solubility of the hydrolysis products od the individual components will be different.
Details on results:
Multi-constituent substance: the water solubility of the hydrolysis products od the individual components will be different.

Multi-constituent substance: the water solubility of the individual components will be different.

The predictions are based on the molecular unprotonated form of the hydrolysis products.

The water solubility value for the individual components is given in the table below.

Name of component

WS

mg/l at 25 °C

2-{[3-(trihydroxysilyl)propyl]amino}ethanaminium chloride

1.0E+06

2-{benzyl[3-(trihydroxysilyl)propyl]amino}ethanaminium chloride

1.0E+06

N-[2-(benzylamino)ethyl]-3-(trihydroxysilyl)propan-1-aminium chloride

2.3E+05

N-[2-(dibenzylamino)ethyl]-3-(trihydroxysilyl)propan-1-aminium chloride

3.7E+02

N-benzyl-2-{benzyl[3-(trihydroxysilyl)propyl]amino}ethanaminium chloride

3.7E+02

N-benzyl-N-[2-(dibenzylamino)ethyl]-3-(trihydroxysilyl)propan-1-aminium chloride

5.5E-01

 

Conclusions:
Water solubility values (mg/l at 25°C) for the individual components (molecular un-protonated form) were determined using an appropriate calculation method which is considered to be reliable:
2-{[3-(trihydroxysilyl)propyl]amino}ethanaminium chloride: 1.0E+06
2-{benzyl[3-(trihydroxysilyl)propyl]amino}ethanaminium chloride: 1.0E+06
N-[2-(benzylamino)ethyl]-3-(trihydroxysilyl)propan-1-aminium chloride: 2.3E+05
N-benzyl-2-{benzyl[3-(trihydroxysilyl)propyl]amino}ethanaminium chloride: 3.7E+02
N-[2-(dibenzylamino)ethyl]-3-(trihydroxysilyl)propan-1-aminium chloride: 3.7E+02
N-benzyl-N-[2-(dibenzylamino)ethyl]-3-(trihydroxysilyl)propan-1-aminium chloride: 5.5E-01

Description of key information

Silanol hydrolysis products (single ionised salt form): 5.5E-01 to 1.0E+06 mg/l at 25°C
Methanol: miscible at 20°C (measured)

Key value for chemical safety assessment

Water solubility:
1 000 000 mg/L
at the temperature of:
20 °C

Additional information

Water solubility values (mg/l at 25°C) for the hydrolysis products (single ionised salt form) were determined using an appropriate calculation method which is considered to be reliable:

2-{[3-(trihydroxysilyl)propyl]amino}ethanaminium chloride: 1.0E+06

2-{benzyl[3-(trihydroxysilyl)propyl]amino}ethanaminium chloride: 1.0E+06

N-[2-(benzylamino)ethyl]-3-(trihydroxysilyl)propan-1-aminium chloride: 2.3E+05

N-benzyl-2-{benzyl[3-(trihydroxysilyl)propyl]amino}ethanaminium chloride: 3.7E+02

N-[2-(dibenzylamino)ethyl]-3-(trihydroxysilyl)propan-1-aminium chloride: 3.7E+02

N-benzyl-N-[2-(dibenzylamino)ethyl]-3-(trihydroxysilyl)propan-1-aminium chloride: 5.5E-01