A mixture of: propan-2-one-O,O'(methoxyvinylsilandiyl)dioxime; propan-2-one-O-(dimethoxyvinylsilyl)oxime; propan-2-one-O,O',O''-(vinylsilantriyl)trioxime

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption, other

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

From February 8, to 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:

The adsorption coefficients Koc of the 3 main components of the test substance were estimated by an Atom/Fragment Contribution Method using the software PCKOCWIN Version v1.66, contained in the EPI Suite v3.12 programme of the U.S. Environmental Protection Agency.

Specific details on test material used for the study:

SMILES:
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

Computational methods:

- Adsorption coefficient per organic carbon (Koc): PCKOCWIN uses 1-MCI (first-order molecular connectivity index) and a series of group contribution factors to predict Koc. The general equation used to estimate log Koc of any compound is:
log Koc = 0.53 MCI + 0.62 + Summation (Pf)
The structure of the test substance is entered into the program by SMILES notations, the entered SMILES code of the component VAC3 was CC(C)=NO[Si](/C([H])=C([H])\[H])(ON=C(C)C)ON=C(C)C.

Key result

Type:

log Koc

Value:

5 dimensionless

Remarks on result:

other: VAC3

The calculated adsorption coefficient log Koc for acetoneO,O',O''-(vinylsilanetriyl)oxime was: 5.0.

Validity criteria fulfilled:

not applicable

Conclusions:

The calculated adsorption coefficient log Koc for acetone O,O',O''-(vinylsilanetriyl)oxime was: 5.0.

Executive summary:

Using the software PCKOCWIN v.1.66, contained in the EPI Suite v.3.12 programme of the U.S. Environmental Protection Agency, the adsorption coefficient of acetoneO,O',O''-(vinylsilanetriyl)oxime (one of the main components of the test substance) was calculated to be 5.0. 

Reference 2

Endpoint:

adsorption / desorption, other

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

From February 8, to 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:

The adsorption coefficients Koc of the 3 main components of the test substance were estimated by an Atom/Fragment Contribution Method using the software PCKOCWIN Version v1.66, contained in the EPI Suite v3.12 programme of the U.S. Environmental Protection Agency.

Specific details on test material used for the study:

SMILES:
acetone O-[dimethoxy(vinyl)silyl]oxime (VM2AC): CC(C)=NO[Si](/C([H])=C([H])\[H]) (OC)OC

Computational methods:

- Adsorption coefficient per organic carbon (Koc): PCKOCWIN uses 1-MCI (first-order molecular connectivity index) and a series of group contribution factors to predict Koc. The general equation used to estimate log Koc of any compound is:
log Koc = 0.53 MCI + 0.62 + Summation (Pf)
The structure of the test substance is entered into the program by SMILES notations, the entered SMILES code of the component VM2AC was CC(C)=NO[Si](/C([H])=C([H])\[H])(OC)OC.

Key result

Type:

log Koc

Value:

3.6 dimensionless

Remarks on result:

other: VM2AC

The calculated adsorption coefficient log Koc for acetoneO-[dimethoxy(vinyl)silyl]oxime was: 3.6

Validity criteria fulfilled:

not applicable

Conclusions:

The calculated adsorption coefficient log Koc for acetone O-[dimethoxy(vinyl)silyl]oxime was 3.6

Executive summary:

Using the software PCKOCWIN v.1.66, contained in the EPI Suite v.3.12 programme of the U.S. Environmental Protection Agency, the adsorption coefficient of acetoneO-[dimethoxy(vinyl)silyl]oxime (one of the main components of the test substance) was calculated to be 3.6.

Reference 3

Endpoint:

adsorption / desorption, other

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

From February 8, to 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:

The adsorption coefficients Koc of the 3 main components of the test substance were estimated by an Atom/Fragment Contribution Method using the software PCKOCWIN Version v1.66, contained in the EPI Suite v3.12 programme of the U.S. Environmental Protection Agency.

Specific details on test material used for the study:

SMILES:
acetone O,O'-[methoxy(vinyl)silanediyl]oxime (VMAC2): CC( C)= NO[Si] (/C([H])=C([H])\[H])( OC)O N=C( C)C

Computational methods:

- Adsorption coefficient per organic carbon (Koc): PCKOCWIN uses 1-MCI (first-order molecular connectivity index) and a series of group contribution factors to predict Koc. The general equation used to estimate log Koc of any compound is:
log Koc = 0.53 MCI + 0.62 + Summation (Pf)
The structure of the test substance is entered into the program by SMILES (Simplified Molecular Input Line Entry System) notations, the entered SMILES code of the component VMAC2 was CC(C)=NO[Si](/C([H])=C([H])\[H])(OC)ON=C(C)C.

Key result

Type:

log Koc

Value:

4.3 dimensionless

Remarks on result:

other: VMAC2

The calculated adsorption coefficient log Koc for acetoneO,O'-[methoxy(vinyl)silanediyl]oxime was: 4.3

Validity criteria fulfilled:

not applicable

Conclusions:

The calculated adsorption coefficient log Koc for acetone O,O'-[methoxy(vinyl)silanediyl]oxime was: 4.3.

Executive summary:

Using the software PCKOCWIN v.1.66, contained in the EPI Suite v.3.12 programme of the U.S. Environmental Protection Agency, the adsorption coefficient of acetoneO,O'-[methoxy(vinyl)silanediyl]oxime (the main component of the test substance) was calculated to be 4.3.

Reference 4

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From February 8, to April 21, 2005.

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

According to OECD Guideline 121, with GLP.

Qualifier:

according to guideline

Guideline:

OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))

Qualifier:

according to guideline

Guideline:

EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))

Principles of method if other than guideline:

An experimental determination of the adsorption coefficient KOC could not be performed.

GLP compliance:

yes

Radiolabelling:

no

Key result

Remarks on result:

other: An experimental determination of the adsorption coefficient KOC could not be performed

An experimental determination of the adsorption coefficientK_OCcould not be performed, because:
1) the test substance rapidly degrades with ahalf-life time of <1 hour at 25 °C, and
2) the test substance is a mixture of several compounds and reacts with water as part of the eluent.

Validity criteria fulfilled:

not applicable

Conclusions:

An experimental determination of the adsorption coefficient KOC 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 and reacts with water as part of the eluent.

Executive summary:

An experimental determination of the adsorption Coefficient Koc using HPLC 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 and reacts with water as part of the eluent.

Reference 5

Endpoint:

adsorption / desorption: screening

Data waiving:

study technically not feasible

Justification for data waiving:

other:

Justification for type of information:

JUSTIFICATION FOR DATA WAIVING
The substance undergoes rapid hydrolysis (half-life < 1h) in aqueous to acetone oxime and the corresponding silanols. Also methanol was identified as a degradation product in the hydrolysis study included in this dossier. Therefore, the adsorption potential of the degradation products has been calculated (EPISuite, KOCWIN v2.00).

Reason / purpose for cross-reference:

data waiving: supporting information

Reason / purpose for cross-reference:

data waiving: supporting information

Reason / purpose for cross-reference:

reference to other study

Reason / purpose for cross-reference:

reference to other study

Reference 6

Endpoint:

adsorption / desorption, other

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

Remarks:

Internationally accepted method, EPI-Suite, EPA (USA)

Justification for type of information:

See attached the QMRF and QPRF for the QSAR model.

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC.1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219.

Specific details on test material used for the study:

SMILES: N(O)=C(C)C

Key result

Type:

Koc

Value:

60.7 L/kg

Remarks on result:

other: QSAR predicted value

Key result

Type:

log Koc

Value:

1.783 dimensionless

Remarks on result:

other: QSAR predicted value

KOCWIN predicted for acetone oxime a Koc of 60.7 and a log Koc of 1.7832.

Validity criteria fulfilled:

not applicable

Conclusions:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 60.7 L/kg and Log Koc: 1.7832.

Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 60.7 L/kg and Log Koc: 1.7832.

Reference 7

Endpoint:

adsorption / desorption, other

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

Remarks:

Internationally accepted method, EPI-Suite, EPA (USA)

Justification for type of information:

See attached the QMRF and QPRF for the QSAR model.

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC.1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219.

Specific details on test material used for the study:

SMILES: OC

Key result

Type:

Koc

Value:

1 L/kg

Remarks on result:

other: QSAR predicted value

Key result

Type:

log Koc

Value:

0 dimensionless

Remarks on result:

other: QSAR predicted value

KOCWIN predicted for methanol a log Koc of -0.1968 but overcorrected to lower limit of 0.0000. Koc is estimated to be 1 L/kg.

Validity criteria fulfilled:

not applicable

Conclusions:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1 L/kg and Log Koc: 0.0000.

Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1 L/kg and Log Koc: 0.0000.

Description of key information

Data waiving: The substance undergoes rapid hydrolysis (half-life < 1h) in aqueous to acetone oxime and the corresponding silanols. Also methanol was identified as a degradation product in the hydrolysis study included in this dossier. Therefore, the adsorption potential of the degradation products has been calculated (EPISuite, KOCWIN v2.00).

Key study: An experimental determination of the adsorption coefficient KOC 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 and reacts with water as part of the eluent. The estimated values (PCKOCWIN v.1.66, EPI Suite v.3.12) were found to be: VMAC2: log Koc = 4.3, VM2AC: log Koc= 3.6, VAC3: log Koc= 5.0.

Key study: KOCWIN v2.00, MCI method. Soil adsorption coefficient (Koc) of the degradation product methanol was estimated to be 1 L/kg and Log Koc = 0.0000.

Key study: KOCWIN v2.00, MCI method. Soil adsorption coefficient (Koc) of the degradation product acetone oxime was estimated to be 60.7 L/kg and Log Koc = 1.7832.

Additional information

Data waiving: The substance undergoes rapid hydrolysis (half-life < 1h) in aqueous to acetone oxime and the corresponding silanols. Also methanol was identified as a degradation product in the hydrolysis study included in this dossier. Therefore, the adsorption potential of the degradation products has been calculated (EPISuite, KOCWIN v2.00).

Key study: Using the software PCKOCWIN v.1.66, contained in the EPI Suite v.3.12 programme of the U.S. Environmental Protection Agency, the adsorption coefficient of acetone O,O'-[methoxy(vinyl)silanediyl]oxime (the main component of the test substance) was calculated to be 4.3; the adsorption coefficient of acetone O-[dimethoxy(vinyl)silyl]oxime (one of the main components of the test substance) was calculated to be 3.6; and acetoneO,O',O''-(vinylsilanetriyl)oxime (one of the main components of the test substance) was calculated to be 5.0.

Key study: KOCWIN v2.00, MCI method. Soil adsorption coefficient (Koc) of the degradation product methanol was estimated to be 1 L/kg and Log Koc = 0.0000.

Key study: KOCWIN v2.00, MCI method. Soil adsorption coefficient (Koc) of the degradation product acetone oxime was estimated to be 60.7 L/kg and Log Koc = 1.7832.