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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
April 21, 2005
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
According to OECD Guideline 107, with GLP.
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
GLP compliance:
yes
Type of method:
other: shake flask and HPLC methods
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Remarks on result:
not determinable because of methodological limitations
Remarks:
(the test substance is a mixture of several compounds for which the shake-flask method is not applicable)
Key result
Type:
log Pow
Remarks on result:
not determinable because of methodological limitations
Remarks:
( the test substance reacts with water (eluent), and in this case the HPLC method is not applicable)

An experimental determination of the partition coefficient could not be performed, because:
1) the test substance rapidly degrades with a half-life time of <1 hour at 25 °C.
2) the test substance is a mixture of several compounds for which the shake-flask method is not applicable.

3) the test substance reacts with water (eluent), and in this case the HPLC method is not applicable.

Conclusions:
The partition coefficient n-octanol/water assay for the test material according to the guideline methods, shake flask method or high performance liquid chromatography (HPLC), could not be performed.
Executive summary:

The partition coefficient n-octanol/water assay for the test material according to the guideline methods, shake flask method or high performance liquid chromatography (HPLC), could not be performed because:
1) the test substance rapidly degrades with a half-life time of <1 hour at 25 °C.
2) the test substance is a mixture of several compounds for which the shake-flask method is not applicable.
3) the test substance reacts with water (eluent), and in this case the HPLC method is not applicable.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
April 21, 2005
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 KOWWIN v. 1.67, contained in the EPI Suite v·.12 programme of the U.S. Environmental Protection Agency
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
Type:
log Pow
Partition coefficient:
>= 2.7 - <= 8.7
Remarks on result:
other: Data on temp. not given.

The calculated decadic logarithms of Powfor the 3 main components of the test substance were: acetoneO,O'-[methoxy(vinyl)silanediyl]oxime:  5.7; acetoneO,O',O''-(vinylsilanetriyl)oxime: 8.7 and acetoneO-[dimethoxy(vinyl)silyl]oxime: 2,7  

Conclusions:
The calculated decadic logarithms of Powfor the 3 main components of the test substance were: acetoneO,O'-[methoxy(vinyl)silanediyl]oxime:  5.7; acetoneO,O',O''-(vinylsilanetriyl)oxime: 8.7 and acetoneO-[dimethoxy(vinyl)silyl]oxime: 2.7 .
Executive summary:

Using the software KOWWIN v. 1.67, contained in the EPI Suite v3.12 program of the U.S. Environmental Protection Agency, the calculated decadic logarithms of Powfor the 3 main components of the test substance were:

acetoneO,O'-[methoxy(vinyl)silanediyl]oxime: 5.7

acetoneO,O',O''-(vinylsilanetriyl)oxime: 8.7

acetoneO-[dimethoxy(vinyl)silyl]oxime: 2.7 .

Description of key information

The partition coefficient n-octanol/water assay for the test material according to the guideline methods, shake flask method or high performance liquid chromatography (HPLC), could not be performed. Instead, software KOWWIN v. 1.67 (EPI Suite v3.12 program) was used to calculate the logPow for their 3 main components. The logPow of the test substance was selected to be 8.7 based on the worst case scenario.

Key value for chemical safety assessment

Log Kow (Log Pow):
8.7

Additional information

The partition coefficient n-octanol/water assay for the test material according to the guideline methods, shake flask method or high performance liquid chromatography (HPLC), could not be performed because:  1) the test substance rapidly degrades with a half-life time of <1 hour at 25 °C. 2) the test substance is a mixture of several compounds for which the shake-flask method is not applicable. 3) the test substance reacts with water (eluent), and in this case the HPLC method is not applicable.

Using the software KOWWIN v. 1.67, contained in the EPI Suite v3.12 program of the U.S. EPA, the calculated decadic logarithms of Pow for the 3 main components of the test substance were:

acetoneO,O'-[methoxy(vinyl)silanediyl]oxime: 5.7

acetoneO,O',O''-(vinylsilanetriyl)oxime: 8.7

acetoneO-[dimethoxy(vinyl)silyl]oxime: 2.7 .