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EC number: 608-209-4 | CAS number: 284461-73-0
- 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
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2013
- 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
Individual model KOCWIN included in the Estimation Programs Interface (EPI) Suite.
2. MODEL (incl. version number)
KOCWIN v2.00 included in EPISuite v 4.11, 2000-2012.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Input data to allow calculation can be CAS No., SMILES notation or chemical name (followed by substance selection in a shown list). In the structure window, the molecular weight, structural formula and the structure of the input SMILES notation is shown.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Log Kow method: For estimation of the Log Koc according to the Log Kow method an experimentally determined Log Kow of 3.3 was used (BIS, 2004). Further the following fragment corrections were applied:
No. of Fragments Fragment Fragment Description
2 N Nitrogen to non-fused aromatic ring
1 (-C-O-C-) Ether, aromatic
1 (N-CO-N) Urea
1 (-N-C) Nitrogen to Carbon (aliphatic)
1 Misc (C=O) Group Ketone (aliphatic attach)
1 Pyridine ring
MCI method: For the Log Koc estimation of Bay 43-9006 according to the MCI method the following fragment corrections were applied:
No. of Fragments Fragment Fragment Description
2 N Nitrogen to non-fused aromatic ring
1 (-C-O-C-) Ether, aromatic
1 (N-CO-N) Urea
1 (-N-C) Nitrogen to Carbon (aliphatic)
1 Misc (C=O) Group Ketone (aliphatic attach)
1 Pyridine ring
5. APPLICABILITY DOMAIN
a) Domains:
i. Molecular weights:
With a molecular weight of 464.83 g/mole the substance is within the range of the training set (32 665 g/mole) as well as in the range of the validation set (27 – 991 g/mole ).
ii. Structural fragment domain:
Regarding the structure of Bay 43-9006, the fragment descriptors found by the program are complete and listed in Appendix D (KOCWIN Fragment and Correction Factor descriptors).
iii. Mechanism domain:
No information available.
iv. Metabolic domain, if relevant:
Not relevant.
b) Structural analogues:
No information available.
c) Considerations on structural analogues:
No information available.
The uncertainty of the prediction (OECD principle 4)
The substance is not highly complex and the rules applied for the substance appear appropriate. But an individual uncertainty for the investigated substance is not available.
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).
No information available.
6. ADEQUACY OF THE RESULT
Regulatory purpose:
The data may be used under any regulatory purpose.
Approach for regulatory interpretation of the model result:
If no experimental data is available, the estimated value may be used to fill data gaps needed for hazard and risk assessment. Further the value is used for other calculations.
Outcome:
The prediction of organic carbon partition coefficient yields a useful result for further evaluation.
Conclusion:
The result is considered as useful for regulatory purposes. - Guideline:
- other: REACH guidance QSARs R6, May/July 2008
- Principles of method if other than guideline:
- Estimation Program Interface EPI-Suite version 4.11: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics, and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012). - GLP compliance:
- no
- Type of method:
- other: Estimation
- Media:
- soil
- Radiolabelling:
- no
- Type:
- log Koc
- Value:
- 2.68
- Remarks on result:
- other: calculation (log Kow method)
- Type:
- log Koc
- Value:
- 3.64
- Remarks on result:
- other: calculation (MCI method)
- Phase system:
- other: Koc
- Type:
- other: Koc
- Value:
- 476.7 L/kg
- Remarks on result:
- other: calculation (log Kow method)
- Phase system:
- other: Koc
- Type:
- other: Koc
- Value:
- 4 414 L/kg
- Remarks on result:
- other: calculation (MCI method)
- Conclusions:
- The QSAR determination of the carbon partition coefficient for the substance using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed values of 476.7 L/kg (logKow method) and 4414 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.
- Executive summary:
The organic carbon partition coefficient (Koc) for the substance was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The Koc was estimated to be 476.7 L/kg (logKow method), and 4414 L/kg (MCI method). The results relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.
Reference
Validity of the model:
1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc
2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments were applied: Nitrogen to non-fused aromatic ring, ether (aromatic), urea, nitrogen to carbon (aliphatic), ketone (aliphatic attach) and a pyridine ring. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method an experimental logKow of 3.3 by the program was used.
3. Applicable domain: With a molecular weight of 464.83 g/mole the substance is within the range of the training set (32 - 665 g/mole) as well as in the validation set (27 - 991 g/mole). Regarding the structure of the substance, the fragment descriptors found by the program are complete.
4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.
4b.Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.
5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsob to organic carbon.
Adequacy of prediction:
The result for the substance falls within the applicability domain described above and the estimation rules applied for the substance appear appropriate.
Description of key information
The QSAR determination of the carbon partition coefficient revealed values of 476.7 L/kg (logKow method) and 4414 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program. Since the substance is expected to be hydrolytically stable under environmental conditions the adsorption potential of the test substance is considered to be moderate to high with a logKoc=3.64. Therefore, the target compartment of the test substance is expected to be soil and sediment.
Key value for chemical safety assessment
- Koc at 20 °C:
- 4 414
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