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EC number: 274-533-4 | CAS number: 70285-70-0
- 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:
- 21 - 23 December 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
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:
- According to the guideline, this test should be conducted with the non-ionised form. However, in the environmentally relevant pH range of 5 to 9, the amount of non-ionised species is negligible.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- Regulation (EC) No 440/2008
- Deviations:
- yes
- Remarks:
- According to the guideline, this test should be conducted with the non-ionised form. However, in the environmentally relevant pH range of 5 to 9, the amount of non-ionised species is negligible.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Adenosine 5'-(trihydrogen diphosphate), monopotassium salt
- EC Number:
- 274-533-4
- EC Name:
- Adenosine 5'-(trihydrogen diphosphate), monopotassium salt
- Cas Number:
- 70285-70-0
- Molecular formula:
- C10H14KN5O10P2
- IUPAC Name:
- potassium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
- 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:
- Sum of impurities from ADP, K (each < 1 %)
- IUPAC Name:
- Sum of impurities from ADP, K (each < 1 %)
- Test material form:
- solid: particulate/powder
- Details on test material:
- Batch No.: 37779100
Storage Conditions: Refrigerator (approx. 2 °C to 8 °C)
Constituent 1
impurity 1
impurity 2
- Specific details on test material used for the study:
- Lot No.: 37779100
Storage: 2–8 °C, protected from light
Study design
- Analytical method:
- liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- < -2.13
- Temp.:
- 22 °C
- pH:
- 5
- Remarks on result:
- other: temperature: 22 to 23°C
- Details on results:
- CALCULATION METHOD
According to the guideline, this test should be conducted with the non-ionised form. However, in the environmentally relevant pH range of 5 to 9, the amount of non-ionised species is negligible (see Figure 1 for the theoretical distribution of the different test item species as a function of pH). Thus, any log POW determined in this range is most likely a log DOW. Therefore, an even lower value than
-4.83 (see section 5.3) is expected, which is out of the scope of the OECD 107 test (log Pow of -2 to 4) as well as the OECD 117 test (log Pow of 0 to 6) and the OECD 123 test (log Pow =4). Therefore, the focus of this study was to demonstrate, that the log Pow of the test item at an environ¬mentally relevant pH is indeed below -2. To guarantee defined pH conditions during the test, a 10 mM acetate buffer was used at pH 5.0, where the log DOW is expected to be highest in the environmentally relevant pH range of 5 to 9 (https://chemicalize.com/#/calculation).
FLASK METHOD
The log POW of Adenosine 5’-diphosphate monopotassium salt (dried) was determined according to the OECD guideline 107. The determined log POW values were in the range of <-2.14 to <-2.13 for all three volume ratios and all replicates. The recovery rates of the mass balance calculations for each replicate ranged from 100 to 102%.The determined log POW value of Adenosine 5’-diphosphate monopotassium salt (dried) (CAS no. 70285-70-0) at pH 5.0 and 22 to 23 °C is <-2.13. 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
Table: Concentrations in the two phases, mass-balance and log POW determinations
Replicate |
Phase |
Determined concentration [mg/l] |
Mass balance: Total introduced |
Mass balance: Total determined |
Mass balance: Recovery rate |
Pow |
log Pow |
Mean |
Ratio 1:2_A |
1-Octanol |
<30.0 |
271 |
277 |
102 |
<0.007 |
<-2.14 |
<-2.13 |
Aqueous |
4118 |
|||||||
Ratio 1:2_B |
1-Octanol |
<30.0 |
271 |
276 |
102 |
<0.007 |
<-2.14 |
|
Aqueous |
4107 |
|||||||
Ratio 1:4_A |
1-Octanol |
<30.0 |
324 |
327 |
101 |
<0.007 |
<-2.13 |
|
Aqueous |
4081 |
|||||||
Ratio 1:4_B |
1-Octanol |
<30.0 |
324 |
328 |
101 |
<0.007 |
<-2.13 |
|
Aqueous |
4093 |
|||||||
Ratio 1:8_A |
1-Octanol |
<30.0 |
361 |
364 |
101 |
<0.007 |
<-2.13 |
|
Aqueous |
4083 |
|||||||
Ratio 1:8_B |
1-Octanol |
<30.0 |
361 |
360 |
100 |
<0.007 |
<-2.13 |
|
Aqueous |
4037 |
* Test item concentration in the stock solution (4051 mg/l) times the solvent volume of the 1-octanol phase
** Sum of determined concentration in aqueous phase times the solvent volume of aqueous phase (content in 1-octanol phase was not accounted for, as the determined concentration was below the LOQ of 30.0 mg/l)
*** Percentage of total determined / total introduced into the system
Applicant's summary and conclusion
- Conclusions:
- The shake flask method according to the OECD guideline 107 was applied for the determination of the log Pow of Adenosine 5’-diphosphate monopotassium salt (dried) (CAS no. 70285-70-0).
The determined log POW value of Adenosine 5’-diphosphate monopotassium salt (dried) at pH 5.0 and 22 to 23 °C is <-2.13. - Executive summary:
The log POW of the test item Adenosine 5’-diphosphate monopotassium salt (dried) (CAS no. 70285-70-0) was determined according to the OECD guideline 107.
Acetate buffer at pH 5.0, 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 were in the range of <-2.14 to <-2.13 for all three volume ratios and all replicates. The recovery rates of the mass balance calculations for each replicate ranged from 100 to 102%.
The determined log POW value of Adenosine 5’-diphosphate monopotassium salt (dried) at pH 5.0 and 22 to 23 °C is <-2.13.
From a theoretical point of view, log POW only applies to the partitioning of the non-charged species between 1-octanol and the aqueous phase. Based on model calculations for the species distribution of Adenosine 5’-diphosphate as function of the pH, the species are always ionised in the environmentally relevant pH range of 5 to 9 so that the value determined in this study very likely corresponds to a log DOW.
The validity criterion was fulfilled.
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