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EC number: 915-600-6 | CAS number: 64553-79-3
- 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:
- March 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- The estimated Kow will be above the upper limits of both the shake flask method and the HPLC method, therefore a QSAR/Calculation approach has been used.
SOFTWARE
: KOWWIN version 1.69
SMILES USED AS INPUT FOR THE MODEL
Component 1: CCCCC(CC)CNc1ccc(c2c1C(=O)c3ccccc3C2=O)NCC(CC)CCCC
Component 2: CCCCC(CC)CNc1ccc(c2c1C(=O)c3ccccc3C2=O)NCCCC
Component 3: CCCCC(CC)CNc1ccc(c2c1C(=O)c3ccccc3C2=O)NC
SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL : Please see attached justifcation documentation which provides detailed information on the model used.
APPLICABILITY DOMAIN
: Please see attached justifcation documentation which provides detailed information on the model used.
ADEQUACY OF THE RESULT : The results support a limit value, which will be used for assessment against CLP criteria for environmental hazards. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARS R.6
- Version / remarks:
- Version of May 2008
- Principles of method if other than guideline:
- The Substance Solvent Blue 79 is highly insoluble in water. It is expected to have a very high log Kow that would be outside the recommended range for either of the test methods specified in regulation 440/2008 (HPLC or shake flask)
REACH Annex XI allows for adaptation of certain testing requirements if certain conditions are fulfilled, in particular if testing is technically not possible, and if results from a reliable QSAR method can be used to conclude on a particular end point. Method A8 in EU regulation 440/2008 also states that calculation methods may be used when testing may not be technically possible, and describes a preliminary calculation method using the octanol and water solubility values.
A QSAR approach using USA EPA KOWWIN (version 1.69) software was used to estimate to Log Kow with the aim of using the result as a limit value. As this is a multiconstituent material, an estimation was made for the 3 main components. - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 10.98
- Remarks on result:
- other: QSAR Result for component: 1,4-bis[(2-ethylhexyl)amino]anthraquinone (CAS 29887-08-9)
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 9.09
- Remarks on result:
- other: QSAR Result for component: 1-(butylamino)-4-[(2-ethylhexyl)amino]anthraquinone (CAS 85455-53-4)
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 7.62
- Remarks on result:
- other: QSAR Result for component: 1-[(2-ethylhexyl)amino]-4-(methylamino)anthraquinone (CAS 75476-94-7)
- Conclusions:
- The calculated Log Kow for the components of Solvent Blue 79 range from 7.62 - 10.98.
- Executive summary:
Decadic logarithm of partition coefficient n-octanol/water was evaluated for each component according to KOWWIN (v. 1.69) module of the EPI Suite program. The calculated values ranged from 7.62 to 10.98. This supports the assumption that neither the shake flask method or the HPLC method could be used to determine partition coefficient, and a QSAR approach is appropriate. This result will be used to support a limit value of >7 for the purposes of the REACH Chemical Safety assessment.
Reference
Description of key information
QSAR Result (KOWWIN), for each component. Range: 7.62 - 10.98
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.62
Additional information
Decadic logarithm of partition coefficient n-octanol/water was evaluated for each component according to KOWWIN (v. 1.69) module of the EPI Suite program. The calculated values ranged from 7.62 to 10.98. This supports the assumption that neither the shake flask method or the HPLC method could be used to determine partition coefficient, and a QSAR approach is appropriate. This result will be used to support a limit value of >7 for the purposes of the REACH Chemical Safety assessment.
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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