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EC number: 458-680-3 | CAS number: 797751-44-1 WASOX-VMAC2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- 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.
- 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
- 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.
- 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
- 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.
- 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
- 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.
- 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
- 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
- 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.
- 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
- 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.
Referenceopen allclose all
The calculated adsorption coefficient log Koc for acetoneO,O',O''-(vinylsilanetriyl)oxime was: 5.0.
The calculated adsorption coefficient log Koc for acetoneO-[dimethoxy(vinyl)silyl]oxime was: 3.6
The calculated adsorption coefficient log Koc for acetoneO,O'-[methoxy(vinyl)silanediyl]oxime was: 4.3
An
experimental determination of the adsorption coefficientKOCcould
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.
KOCWIN predicted for acetone oxime a Koc of 60.7 and a log Koc of 1.7832.
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.
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.
Key value for chemical safety assessment
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.
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