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EC number: 484-460-1 | CAS number: 37859-55-5
- 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
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- Internationally accepted method, EPI Suite, EPA (USA)
- Justification for type of information:
- See attached document.
1. SOFTWARE
EPI Suite, EPA (USA) v4.1
2. MODEL (incl. version number)
BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
ON=C(CC)CC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Internationally accepted method, EPI Suite, EPA (USA)
- Defined endpoint: Bioconcentration factor.
- Defined domain of applicability: Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that bioconcentration factor estimates are less accurate for compounds outside the MW and logKow ranges of the training set compounds, and/or that have more instances of a given correction factor than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed; and that a compound has none of the fragments in the model’s fragment library. In the latter case, predictions are based on molecular weight alone.
Training Set (527 Compounds):
Molecular Weight:
Minimum MW: 68.08 (Furan)
Maximum MW: 991.80 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Maximum MW: 959.17 Non-Ionic: (Benzene, 1,1 -oxybis[2,3,4,5,6-pentabromo-)
Average MW: 244.00
Log Kow:
Minimum LogKow: -6.50 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Minimum LogKow: -1.37 Non-Ionic: (1,3,5-Triazine-2,4,6-triamine)
Maximum LogKow: 11.26 (Benzenamine, ar-octyl-N-(octylphenyl)-)
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Accuracy of the validation set graph of log(BCF experimental) vs log BCF (BCFBAF prediction)
num : 158
r2: 0.82
std dev= 0.59
avg dev=0.46
5. APPLICABILITY DOMAIN
- Descriptor domain: The MW and Log Kow of the substance fall into the ranges of the training set.
6. ADEQUACY OF THE RESULT
Supporting study. - Reason / purpose for cross-reference:
- other: The experimental log kow of MPKO was used for the estimation of the BCF.
- Principles of method if other than guideline:
- Calculation by EPI Suite, EPA (USA) v4.1 / BCFBAF v3.01
- GLP compliance:
- no
- Key result
- Type:
- BCF
- Value:
- 3.103 L/kg
- Remarks on result:
- other: (Log BCF from regression-based method = 0.492 log Kow used: 1.25)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The BCF of MPKO was 3.103 L/kg wet-wt (log BCF from regression-based method = 0.492).
- Executive summary:
Using the BCFBAF v3.01model of EPI Suite v4.1, the BCF of MPKO was 3.103 L/kg wet-wt (log BCF from regression-based method = 0.492).
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- Internationally accepted method, EPI Suite, EPA (USA)
- Justification for type of information:
- See attached document.
1. SOFTWARE
EPI Suite, EPA (USA) v4.1
2. MODEL (incl. version number)
BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C(C)(CCC)=NO[Si](C)(ON=C(C)CCC)ON=C(C)CCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Internationally accepted method, EPI Suite, EPA (USA)
- Defined endpoint: Bioconcentration factor.
- Defined domain of applicability: Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that bioconcentration factor estimates are less accurate for compounds outside the MW and logKow ranges of the training set compounds, and/or that have more instances of a given correction factor than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed; and that a compound has none of the fragments in the model’s fragment library. In the latter case, predictions are based on molecular weight alone.
Training Set (527 Compounds):
Molecular Weight:
Minimum MW: 68.08 (Furan)
Maximum MW: 991.80 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Maximum MW: 959.17 Non-Ionic: (Benzene, 1,1 -oxybis[2,3,4,5,6-pentabromo-)
Average MW: 244.00
Log Kow:
Minimum LogKow: -6.50 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Minimum LogKow: -1.37 Non-Ionic: (1,3,5-Triazine-2,4,6-triamine)
Maximum LogKow: 11.26 (Benzenamine, ar-octyl-N-(octylphenyl)-)
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Accuracy of the validation set graph of log(BCF experimental) vs log BCF (BCFBAF prediction)
num : 158
r2: 0.82
std dev= 0.59
avg dev=0.46
5. APPLICABILITY DOMAIN
- Descriptor domain: The MW and Log Kow of the substance fall into the ranges of the training set.
6. ADEQUACY OF THE RESULT
Key study - Principles of method if other than guideline:
- Calculation by EPI Suite, EPA (USA) v4.1 / BCFBAF v3.01
- GLP compliance:
- no
- Key result
- Type:
- BCF
- Value:
- 103.3 L/kg
- Remarks on result:
- other: (Log BCF from regression-based method = 2.014. log Kow used: 11.31)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The BCF of OS1600 was 364.8 L/kg wet-wt (log BCF from regression-based method = 2.014).
- Executive summary:
Using the BCFBAF v3.01model of EPI Suite v4.1, the BCF of OS1600 was 103.3 L/kg wet-wt (log BCF from regression-based method = 2.014).
Referenceopen allclose all
The BCF of MPKO was 3.103 L/kg wet-wt (log BCF from regression-based method = 0.492).
The BCF of OS1600 was 103.3 L/kg wet-wt (log BCF from regression-based method = 2.014).
Description of key information
Key study: The BCF of OS1600 was calculated to be 103.3 L/kg wet-wt (BCFBAF v3.01model of EPI Suite v4.1).
Supporting study: The BCF of MPKO was calculated to be 3.103 L/kg wet-wt (BCFBAF v3.01model of EPI Suite v4.1).
Key value for chemical safety assessment
- BCF (aquatic species):
- 103.3 L/kg ww
Additional information
Key study: Using the BCFBAF v3.01model of EPI Suite v4.1, the BCF of OS1600 was 103.3 L/kg wet-wt (log BCF from regression-based method = 2.014).
Supporting study: Using the BCFBAF v3.01model of EPI Suite v4.1, the BCF of MPKO was 3.103 L/kg wet-wt (log BCF from regression-based method = 0.492).
It should be also taken into account that the substance undergoes rapid hydrolysis (half-life < 4 min) in aqueous to MPKO. The estimated log octanol-water partition coefficients (Log Kow) for the degradation product was estimated to be 1.25 (OECD 107, GLP study). Morevoer, the corresponding silanols undergo continuous condensation reactions to produce higher molecular weight siloxanes which are considered biologically unavailable. Based on the available information, the test item is determined to have low bioconcentration potential based on the properties of its degradation products.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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