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EC number: 811-933-5 | CAS number: 1350653-29-0
- 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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2019-04-24 to 2019-06-12
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- yes
- Remarks:
- Due to low water solubility and limit of quantification of analytical method, it has been decided in accordance with the sponsor that the partition coefficient was calculated from the single solubilities in both phases and given as appraisal.
- GLP compliance:
- no
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-{5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}-5-[(1E)-2-phenyldiazen-1-yl]pyrimidine-4,6-diamine
- EC Number:
- 811-933-5
- Cas Number:
- 1350653-29-0
- Molecular formula:
- C23 H17 F2 N9
- IUPAC Name:
- 2-{5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}-5-[(1E)-2-phenyldiazen-1-yl]pyrimidine-4,6-diamine
- Test material form:
- solid
Constituent 1
- Specific details on test material used for the study:
- Name: Fluorazopyrimidin
CAS number: 1350653-29-0
Batch-No.: FEY 7260-429-226
Aggregate State at Room Temperature: Solid (powder)
Colour: orange
Purity: 97.6% (CoA)
Date of manufacture: December 19, 2018
Date of CoA: February 08, 2019
Date of recontrol: June 20, 2019
Storage Conditions at Test Facility: At 20 °C ± 5 °C, in the dark
Study design
- Analytical method:
- high-performance liquid chromatography
- mass spectrometry
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 4.95
- Temp.:
- 20 °C
- pH:
- 6.8
- Details on results:
- The partition coefficient was calculated based on the results of the analytical determination. The test item content was determined by LC-MS/MS. The difference between the three separate approaches was less than 15 %. Therefore, the study is considered to be valid.
According to this study the logarithmic partition coefficient (n octanol/water) of the test item was determined to be > 4.95 using the shake flask method at 20 ± 0.5°C and pH 6.8.
The water solubility in the study 127251185 could not be determined exactly. A value of < 1.4 µg/L has been given there as appraisal. This value represents the LOQ of the analytical method. Because the real solubility lies below 1.4 µg/L, the partition coefficient will be higher than the calculated value of 4.95.
Applicant's summary and conclusion
- Conclusions:
- According to this study the logarithmic partition coefficient (n octanol/water) of the test item was determined to be > 4.95 using the shake flask method at 20 ± 0.5°C and pH 6.8.
- Executive summary:
Title
Fluorpyrazopyrimidine: Determination of the Partition Coefficient (n-Octanol/Water)
Purpose
The purpose of the study was to calculate the partition coefficient of the test item between n-octanol and water using the corresponding solubilities in both phases.
Guidelines /Recommendations
This study was based on the procedures indicated by the following internationally accepted methods:
Organization for Economic Co-operation and Development (OECD), OECD Guidelines for Testing of Chemicals, Guideline No.107:”Partition coefficient (n-octanol/water), Shake Flask Method”, adopted July 27, 1995
Commission Regulation (EC) No.440/2008, Annex, Part A, Methods for the determination of physico-chemical properties, A.8”Partition coefficient”, 2008
Product Properties Test Guideline OPPTS 830.7550 of the United States Environment Protection Agency (EPA), August 1996.
Results
The partition coefficient was calculated based on the results of the analytical determination. The test item content was determined by LC-MS/MS. The difference between the three separate approaches was less than 15 %. Therefore, the study is considered to be valid.
According to this study the logarithmic partition coefficient (n‑octanol/water) of the test item was determined to be > 4.95 using the shake flask method at 20 ± 0.5°C and pH 6.8. This study is classified acceptable and satisfies the guideline requirements for partition coefficient studies.
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