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Diss Factsheets
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EC number: 606-834-7 | CAS number: 21806-61-1
- 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: screening
- 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
- Justification for type of information:
- 1. SOFTWARE
QSAR Toolbox 2.3.0.1132
2. MODEL (incl. version number)
KOCWIN(EPISUITE) Version 2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=S1(=O)OCC=C1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF and/or QPRF or providing a link]
- Defined endpoint:
Environmental Fate and Transport#Transport and Distribution Between Environmental Compartments#Adsorption/desorption
- Unambiguous algorithm:
Multiple-linear regression’s equation is:
log Koc = 0.55313 Log Kow + 0.9251 + ΣPfN
(n = 447, r2 = 0.855, std dev = 0.396, avg dev = 0.307)
where ΣPfN is the summation of the products of all applicable correction factor coefficients multiplied by the number of times (N) that factor is counted for the structure.
Appendix D Log Kow Correction Factors for 447 Compound Training Set:
Correction Factor Descriptor Coefficient Occurrence(max per structure)
Ketone (-C-CO-C-) 0.1956 1
Aliphatic Alcohol (-C-OH) -0.4114 1
Ether, aliphatic (-C-O-C-) -0.0906 2
- Defined domain of applicability:
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that log Koc estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment 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 or correction factor was developed. These points should be taken into consideration when interpreting model results.
The minimum and maximum values for molecular weight are the following:
Training Set Molecular Weights:
Minimum MW: 32.04
Maximum MW: 665.02
Average MW: 224.4
Validation Molecular Weights:
Minimum MW: 73.14
Maximum MW: 504.12
Average MW: 277.8
Appendix D Log Kow Correction Factors for 447 Compound Training Set:
Correction Factor Descriptor Coefficient Occurrence(max per structure)
Ketone (-C-CO-C-) 0.1956 1
Aliphatic Alcohol (-C-OH) -0.4114 1
Ether, aliphatic (-C-O-C-) -0.0906 2
- Appropriate measures of goodness-of-fit and robustness and predictivity:
yes
- Mechanistic interpretation:
Soil sorption is closely related to water solubility and hydrophobicity (logPow). Therefore, the chemical features which determine the soil sorption are similar to the ones which determine water solubility.
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
LogKow is only descriptor in the model. No further requirements for logKow are required.
- Structural and mechanistic domains:
The above mentioned fragment Ketone (-C-CO-C-), Aliphatic Alcohol (-C-OH) and Ether, aromatic (-C-O-C-) are in the training set and validation set.The substance is considered to be in the same mechanism domain as molecules in the training set.
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The number of the fragment Ketone (-C-CO-C-), Aliphatic Alcohol (-C-OH) and Ether, aromatic (-C-O-C-) in the substance is 1, 1, 1 individually, which are within the maximum number of 1, 1, 2 for all training set compounds. The molecular weight of the substance is 126.11, within the scope of the model (32.04~665.02).Therefore, the predicted value is considered to be reliable.
- Guideline:
- other: REACH guideline on QSARs R.6
- Principles of method if other than guideline:
- General model
- Key result
- Type:
- Koc
- Value:
- 9.411 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: pH is not available
- Conclusions:
- The substance is predicted to have Koc of 9.411 L/Kg.
Reference
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that log Koc estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment 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 or correction factor was developed. These points should be taken into consideration when interpreting model results.
The minimum and maximum values for molecular weight are the following:
Training Set Molecular Weights:
Minimum MW: 32.04
Maximum MW: 665.02
Average MW: 224.4
Validation Molecular Weights:
Minimum MW: 73.14
Maximum MW: 504.12
Average MW: 277.8
Appendix D Log Kow Correction Factors for 447 Compound Training Set:
Correction Factor Descriptor Coefficient Occurrence(max per structure)
Ketone (-C-CO-C-) 0.1956 1
Aliphatic Alcohol (-C-OH) -0.4114 1
Ether, aliphatic (-C-O-C-) -0.0906 2
Description of key information
The substance is predicted to have Koc of 9.411 L/Kg.
Key value for chemical safety assessment
- Koc at 20 °C:
- 9.411
Additional information
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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