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EC number: 213-579-1 | CAS number: 987-65-5
- 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:
- 22 - 24 November 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 1995
- Deviations:
- yes
- Remarks:
- The final concentrations in the water phase were determined to be 0.011 to 0.012 M instead of 0.01 M. However, the deviation is minor and the validity criterion (the log Pow values determined have to be in a range of +- 0.3 units) was fulfilled.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- Regulation (EC) No 440/2008
- Deviations:
- yes
- Remarks:
- The final concentrations in the water phase were determined to be 0.011 to 0.012 M instead of 0.01 M. However, the deviation is minor and the validity criterion (the log Pow values determined have to be in a range of +- 0.3 units) was fulfilled.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Adenosine 5'-(tetrahydrogen triphosphate), disodium salt
- EC Number:
- 213-579-1
- EC Name:
- Adenosine 5'-(tetrahydrogen triphosphate), disodium salt
- Cas Number:
- 987-65-5
- Molecular formula:
- C10H14N5O13P3.2Na
- IUPAC Name:
- disodium hydrogen [({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]phosphonate
- Reference substance name:
- Water
- EC Number:
- 231-791-2
- EC Name:
- Water
- Cas Number:
- 7732-18-5
- Molecular formula:
- H2O
- IUPAC Name:
- Oxidane
- Reference substance name:
- Unknown impurities.
- Molecular formula:
- Not available as unknown impurities.
- IUPAC Name:
- Unknown impurities.
- Test material form:
- solid: crystalline
- Details on test material:
- Storage conditions: 2-8°C
Batch No: 11678500
Constituent 1
impurity 1
impurity 2
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- < -2.66
- Temp.:
- 24 °C
- pH:
- 7
- Remarks on result:
- other: The determined log POW values ranged from <-2.71 to <-2.63 for all three volume ratios and all replicates. Std. deviation from six determinations: ±0.03.
- Details on results:
- Calculation method
The log Pow of the test item was calculated to be -3.61 using EPI Suite™ v4.10, KOWWIN v1.68. KOWWIN only calculates the log Pow of the uncharged molecule, but the test item is ionisable. However, in the environmentally relevant pH range of pH 5 to 9, the amount of non-charged species is negligible. Instead, the three- and fourfold negatively charged species dominate. Therefore, an even lower log Pow than -3.61 is expected.
Flask method
The determined log Pow values ranged from -2.71 to -2.63 for all three volume ratios and all replicates. For each replicate, the mass balance calculation showed that the experiment was reliably conducted, as the recovery rates ranged from 98% to 101%. The log Pow of the test item is given as the mean value of all measurements. Detailed results are given in the table in the field 'Any other information on results incl. tables'.
Any other information on results incl. tables
Ratio n-octanol:water (v:v) | Analysed concentration n-octanol (mg/L) |
Analysed concentration water (mg/L) | Pow | log Pow | pH | |
1:4 | <15.0 | 7697 | <0.0019 | <-2.71 | 7.0 | |
1:4 | <15.0 | 7468 | <0.0020 | <-2.70 | 7.0 | |
1:9 | <15.0 | 6698 | <0.0022 | <-2.65 | 7.0 | |
1:9 | <15.0 | 6833 | <0.0022 | <-2.66 | 7.0 | |
1:19 | <15.0 | 6370 | <0.0024 | <-2.63 | 7.0 | |
1:19 | <15.0 | 6389 | <0.0023 | <-2.63 | 7.0 | |
Mean | <-2.66 |
Further remarks
The result obtained is, as expected, out of the scope of the OECD 107 test, as the intended log Pow range of this method is -2 to 4. Most likely, the real log Pow of the test item is much lower than -2.66. This is demonstrated by the predicted log Pow value of -3.61 for the uncharged molecule (EPI Suite™ v4.10, KOWWIN v1.68). Furthermore, the test item molecule is three- and fourfold negatively charged at pH 7.0, therefore, the expected log Pow at pH 7.0 is even lower than -3.61.
Applicant's summary and conclusion
- Conclusions:
- The shake flask method according to TG OECD 107 was applied for the determination of the log Pow of ATP, Di-Na (CAS 987-65-5). The determined log Pow value of ATP, Di-Na at pH 7.0 is <-2.66 with a standard deviation of ± 0.03.
- Executive summary:
The log Pow of ATP, Di-Na (CAS 987-65-5) was determined according to TG OECD 107.
Aqueous phosphate buffer at pH 7.0, 1-octanol and the test item were equilibrated in test vessels by shaking, applying three different volume ratios of the two solvents. Subsequently, the test item concentrations were determined in both solvent phases.
The determined log Pow values ranged from <-2.63 to <-2.71 for all three volume ratios and all replicates. For each replicate, the mass balance calculation showed that the experiment was reliably conducted, as the recovery rates ranged from 98% to 101%.
The determined log Pow value of ATP, Di-Na at pH 7.0 is <-2.66 with a standard deviation of ± 0.03. The validity criterion was fulfilled.
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