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Diss Factsheets
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EC number: 946-967-0 | CAS number: -
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
: EPISUITES v 4.10
2. MODEL (incl. version number) : KOWWIN v 1.68 from
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : CN1C=NN(Br)(C)C1N=Nc2ccc(cc2)N(C)Cc3ccccc3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The scientific validity of the model has discussed in the document "QSAR Prediction Reporting Format (QPRF): Partition Coefficient". The document is attached in the section 13.
5. APPLICABILITY DOMAIN
The applicability domain is based on the maximum number of instances of that a fragment can be used in a chemical and molecular weight. The minimum and maximum values for molecular weight are the following:
Training Set Molecular Weights:
Minimum MW: 18.02
Maximum MW: 719.92
Average MW: 199.98
Validation Molecular Weights:
Minimum MW: 27.03
Maximum MW: 991.15
Average MW: 258.98
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that log P 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 was developed. These points should be taken into consideration when interpreting model results.
6. ADEQUACY OF THE RESULT
The n-octanol water partition coefficient was estimated to be -1.4333 (Log Kow), which is considered to be adequate for the risk assessment purposes. - Principles of method if other than guideline:
- Partition coefficient estimated using principles of QSAR for which Kowwin v 1.68 was used.
- GLP compliance:
- no
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.43
- Remarks on result:
- other: Estimated using Kowwin v 1.68
- Conclusions:
- The partition coefficient (Log Kow) of Basic Red 046 Bromide was estimated to be -1.43 using Kowwin v 1.68.
- Executive summary:
The partition coefficient (Log Kow) of Basic Red 046 Bromide was estimated to be -1.43 using Kowwin v 1.68.
Reference
Description of key information
Partition coefficient (Log Kow) of Basic Red 046 Bromide was estimated to be -1.43 using Kowwin v 1.68.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.43
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.