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EC number: 604-045-2 | CAS number: 137862-53-4
- 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
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- Aug - Dec 2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
PALLAS (pKalc)
2. MODEL (incl. version number)
Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International, USA)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Not specified
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
CompuDrug's pKalc calculates the accurate acidic and basic pKa values (negative logarithms of acidbase
ionization constants) for organic compounds, in most cases, within an error of 0.25 pKa units.
The calculation can be performed for any organic compound, including aromatics, mono and polyh
1
eteroaromatics, and small peptides. The applied logarithm, adapted after Hammett and Taft takes int
o account all necessary electronic, steric and other effects and relies on an extended database of
almost a thousand equations (Source: www.compudrug.com/pkalc; 15 April 2019)
5. APPLICABILITY DOMAIN
The substance is an organic compound
6. ADEQUACY OF THE RESULT
not specified - Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 112 (Dissociation Constants in Water)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7370 (Dissociation constants in water)
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- According to EC A.25 and OECD 112, there are two basic approaches to the determination of pKa.
One involves titrating a known amount of substance with standard acid or base, as appropriate; the
other involves determining the relative concentrations of the ionised and unionised forms and their pH
dependence. Methods based on those principles may be classified as titration, spectrophotometric
and conductometric procedures. In case it is not possible to perform a guideline study, pKa value(s)
might be calculated from substance's structural formula.
Since the titration method should be perfomed at a concentration that does not exceed 0.01 M or half
the saturation concentration, attemps were made to prepare a solution of approximately 90 mg/L:
-First attempt: 4.30 mg / 50 mL double distilled water: test item was not dissolved after ultrasonication
for 10 minutes.
-Second attempt: 4.32 mg of test item was weighed into a 50 mL volumetric flask. 0.5 mL acetonitril
e was added to dissolve the test item (maximum percentage of organic solvent allowed). After the te
st item was completely dissolved, the flask was filled up to the mark with double distilled water. While
adding double distilled water the test item precipitated from the solution.
As a rule of thumb, no realiable results can be obtained with the titration method when the pKa is
smaller than the negative logarithm of the concentration. The saturation concentration of the test item
concentration observed during these experiments was too low to determine the dissociation constant
experimentally by titration. Therefore, the calculation method was performed to determine the pKa of
the test item. - GLP compliance:
- yes
- Specific details on test material used for the study:
- Water solubility: 0.18 g/L at 25°C
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 3.76
- Temp.:
- 25 °C
- Remarks on result:
- other:
- Remarks:
- calculated for acidic group
- No.:
- #2
- pKa:
- 4.38
- Temp.:
- 25 °C
- Remarks on result:
- other:
- Remarks:
- calculated for acidic group
- Conclusions:
- The following pKa values, in the environmentally relevant pH range 0-14, for acidic groups in the molecular structure of the test item were calculated using the Perrin calculation method:
RRCHCOOH 3.76
5-SUBST-TETRAZOL 4.38 - Executive summary:
It is not possible to determine the pKa values of VALSARTAN/DS experimentally. As an alternative,
PALLAS pkalc software was used. Using the Perrin calculation method, two acidic functionalities
were found with pKa values of 3.8 and 4.4.
Reference
No pKa values for basic groups were found in the pH range 0-14.
Description of key information
The following pKa values, in the environmentally relevant pH range 0-14, for acidic groups in the molecular structure of the test item were calculated using the Perrin calculation method:
RRCHCOOH 3.76
5-SUBST-TETRAZOL 4.38
Key value for chemical safety assessment
- pKa at 20°C:
- 3.76
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.
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