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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2005-04-21
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
According to OECD Guideline 105, with GLP.
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
yes
Type of method:
other: An experimental determination could not be performed
Key result
Remarks on result:
not determinable
Remarks:
The test substance rapidly degrades with a half-life time of <1 hour at 25 °C

An experimental determination of the water solubility could not be performed, because 1) the test substance rapidly degrades with a half-life time of <1 hour at 25 °C and 2) the test substance is a mixture of several compounds for which the guidelines do not apply. Also an estimation by checking the solutions visually for undissolved particles was not possible, as an insoluble polymer is formed.

Conclusions:
An experimental determination of the water solubility could not be performed.
Executive summary:

An experimental determination of the water solubility test for the test material could not be performed, because: 1) the test substance rapidly degrades with a half-life time of <1 hour at 25 °C. Also an estimation by checking the solutions visually for undissolved particles was not possible, as an insoluble polymer is formed.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2005-04-21
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
Remarks:
Internationally accepted method, EPI Suite, EPA (USA)
Justification for type of information:
See attached QSAR supporting information
Principles of method if other than guideline:
Calculation by EPI Suite v.3.12 U.S. Environmental Protection Agency. Programme WSKOWIN v1.41.
Specific details on test material used for the study:
SMILES of components:
acetone O,O'-[methoxy(vinyl)silanediyl]oxime (VMAC2): CC( C)= NO[Si] (/C([H])=C([H])\[H])( OC)O N =C( C)C
acetone O,O',O''-(vinylsilanetriyl)oxime (VAC3): CC( C)= NO[Si] (/C( [H] )=C([H] )\[H]) (0 N=C( C)C)O N=C( C )C
acetone O-[dimethoxy(vinyl)silyl]oxime (VM2AC): CC(C)=NO[Si](/C([H])=C([H])\[H]) (OC)OC
Water solubility:
0.408 mg/L
Remarks on result:
other: acetoneO,O'-[methoxy(vinyl)silanediyl]oxime
Water solubility:
0.001 mg/L
Remarks on result:
other: acetoneO,O',O''-(vinylsilanetriyl)oxime
Water solubility:
248 mg/L
Remarks on result:
other: acetoneO-[dimethoxy(vinyl)silyl]oxime

The calculated water solubilities at 25 °C were:

acetoneO,O'-[methoxy(vinyl)silanediyl]oxime: 0.408 mg/L

acetoneO,O',O''-(vinylsilanetriyl)oxime: 0.00065 mg/L

acetoneO-[dimethoxy(vinyl)silyl]oxime: 248 mg/L

Conclusions:
The calculated water solubilities for the 3 main components of the test substance, at 25 °C were: acetone O,O'-[methoxy(vinyl)silanediyl]oxime: 0.408 mg/L, acetone O,O',O''-(vinylsilanetriyl)oxime: 0.00065 mg/L and acetone O-[dimethoxy(vinyl)silyl]oxime: 248 mg/L.
Executive summary:

Using the Programme WSKOWIN v1.41 of the U.S. Environmental Protection Agency, the calculated water solubilities for the 3 main components of the test substance at 25 °C were: acetoneO,O'-[methoxy(vinyl)silanediyl]oxime: 0.408 mg/L,acetoneO,O',O''-(vinylsilanetriyl)oxime: 0.00065 mg/L and acetoneO-[dimethoxy(vinyl)silyl]oxime: 248 mg/L.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2005-04-21
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
Remarks:
Internationally accepted method, EPI Suite, EPA (USA)
Principles of method if other than guideline:
Calculation by EPI Suite v.3.12 U.S. Environmental Protection Agency. Programme WATERNT v1.01
Specific details on test material used for the study:
SMILES of components:
acetone O,O'-[methoxy(vinyl)silanediyl]oxime (VMAC2): CC( C)= NO[Si] (/C([H])=C([H])\[H])( OC)O N =C( C)C
acetone O,O',O''-(vinylsilanetriyl)oxime (VAC3): CC( C)= NO[Si] (/C( [H] )=C([H] )\[H]) (0 N=C( C)C)O N=C( C )C
acetone O-[dimethoxy(vinyl)silyl]oxime (VM2AC): CC(C)=NO[Si](/C([H])=C([H])\[H]) (OC)OC
Water solubility:
122 mg/L
Remarks on result:
other: acetoneO,O'-[methoxy(vinyl)silanediyl]oxime
Water solubility:
0.244 mg/L
Remarks on result:
other: acetoneO,O',O''-(vinylsilanetriyl)oxime
Water solubility:
0.001 mg/L
Remarks on result:
other: acetoneO-[dimethoxy(vinyl)silyl]oxime

The calculated water solubilities at 25 °C were:

acetoneO,O'-[methoxy(vinyl)silanediyl]oxime: 122 mg/L

acetoneO,O',O''-(vinylsilanetriyl)oxime: 0.244 mg/L

acetoneO-[dimethoxy(vinyl)silyl]oxime: 5.92 x104mg/L

Conclusions:
The calculated water solubilities for the 3 main components of the test substance, at 25 °C were: acetone O,O'-[methoxy(vinyl)silanediyl]oxime: 122 mg/L, acetone O,O',O''-(vinylsilanetriyl)oxime: 0.244 mg/L and acetone O-[dimethoxy(vinyl)silyl]oxime: 5.92x10 exp4 mg/L.
Executive summary:

Using the Programme WATERNT v 1.01 of the U.S. Environmental Protection Agency, the calculated water solubilities for the 3 main components of the test substance at 25 °C were: acetone O,O'-[methoxy(vinyl)silanediyl]oxime: 122 mg/L, acetone O,O',O''-(vinylsilanetriyl)oxime: 0.244 mg/L and acetone O-[dimethoxy(vinyl)silyl]oxime: 5.92x10 4 mg/L.

Description of key information

An experimental determination of the water solubility test for the test material could not be performed. Instead, softwares WSKOWIN v1.41 and WATERNT v 1.01 (EPI Suite v3.12 program) were used to calculate the water solubility for their 3 main components. The water solubility of the test substance was selected to be 6.5E-4 based on the worst case scenario.

Key value for chemical safety assessment

Water solubility:
0.001 mg/L
at the temperature of:
25 °C

Additional information

An experimental determination of the water solubility test for the test material could not be performed, because: 1) the test substance rapidly degrades with ahalf-life time of <1 hour at 25 °C. Also an estimation by checking the solutions visually for undissolved particles was not possible, as an insoluble polymer is formed.

Using the Programme WSKOWIN v1.41, the calculated water solubilities for the 3 main components of the test substance at 25 °C were:acetoneO,O'-[methoxy(vinyl)silanediyl]oxime: 0.408 mg/L,acetoneO,O',O''-(vinylsilanetriyl)oxime: 0.00065 mg/L and acetoneO-[dimethoxy(vinyl)silyl]oxime: 248 mg/L.

Using the Programme WATERNT v 1.01 of the U.S. EPA, the calculated water solubilities for the 3 main components of the test substance at 25 °C were:acetone O,O'-[methoxy(vinyl)silanediyl]oxime: 122 mg/L, acetone O,O',O''-(vinylsilanetriyl)oxime: 0.244 mg/L and acetone O-[dimethoxy(vinyl)silyl]oxime: 5.92x104 mg/L.