Registration Dossier
Registration Dossier
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EC number: 225-806-1 | CAS number: 5089-72-5
Water solubility
Administrative data
Link to relevant study record(s)
- 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
- Principles of method if other than guideline:
- The result was obtained using an appropriate QSAR method (see attached QMRF and QPRF for details).
The model is an adaptation of the existing SRC model WaterNT v 1.01, aka WaterFrag, which is a component of the EPIWIN Suite (EPIWIN 2009 and Meylan 1995). It is based on fragment values. That is, the chemical structure is broken down into its constituent functional groups, and the contribution of each group toward the overall solubility is calculated. Certain correction factors may also apply. Whilst this method is good in principle, it suffers from not having reliable fragment values for substances containing Si-O bonds; hence, some reparameterisation has been explored. The constants used within WATER-NT have been derived by SRC from a wide range of organic chemicals. WATER-NT takes fragment constants, sums them, and the inverse log10 gives the water solubility in moles per litre (WS). In formal terms
Log (WS) = 0.249 + Ʃ ni Fi
Where
0.249 is a method constant
ni is the number of times a fragment occurs
Fi is the contribution of the fragment - GLP compliance:
- no
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- 240 000 mg/L
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- A water solubility of 2.4E+05 mg/l at 20-25°C was predicted for the substance based on an appropriate calculation method. The result is considered to be reliable.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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).
The model is an adaptation of the existing SRC model WaterNT v 1.01, aka WaterFrag, which is a component of the EPIWIN Suite (EPIWIN 2009 and Meylan 1995). It is based on fragment values. That is, the chemical structure is broken down into its constituent functional groups, and the contribution of each group toward the overall solubility is calculated. Certain correction factors may also apply. Whilst this method is good in principle, it suffers from not having reliable fragment values for substances containing Si-O bonds; hence, some reparameterisation has been explored. The constants used within WATER-NT have been derived by SRC from a wide range of organic chemicals. WATER-NT takes fragment constants, sums them, and the inverse log10 gives the water solubility in moles per litre (WS). In formal terms
Log (WS) = 0.249 + Ʃ ni Fi
Where
0.249 is a method constant
ni is the number of times a fragment occurs
Fi is the contribution of the fragment - GLP compliance:
- no
- Water solubility:
- 1 000 000 mg/L
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- A water solubility of 1E+06 mg/l at 20-25°C was predicted for the hydrolysis product based on an appropriate calculation method. The result is considered to be reliable.
Referenceopen allclose all
Water solubility was determined within the temperature range 20-25°C.
Water solubility was determined within the temperature range 20-25°C.
Description of key information
N-[3-(triethoxysilyl)propyl]ethylenediamine: 2.4E+05 mg/l at 20-25°C (QSAR)
N-[3-(trihydroxysilyl)propyl]ethylenediamine: 1.0E+06 mg/l at 20-25°C (QSAR)
Ethanol: miscible at 20°C (measured)
Key value for chemical safety assessment
- Water solubility:
- 240 000 mg/L
- at the temperature of:
- 20 °C
Additional information
A water solubility value of 2.4E+05 mg/l at 20-25°C was predicted for the parent substance and 1.0E+06 mg/l at 20-25°C for the hydrolysis product (N-(3-(trihydroxysilyl)propyl)ethylenediamine) using an appropriate calculation method. The results are considered to be reliable.
Ethanol is miscible with water (Riddick J A, 1986).
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