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Diss Factsheets
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EC number: 614-015-0 | CAS number: 67031-56-5
- 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
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 13 October 2002
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 003
- Report date:
- 2003
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Schering project “Ecotoxicological Evaluation of Starting Materials, Intermediates and Drug Substances”. The project is part of the “Freiwillige Selbstverpflichtung der deutschen chemischen Industrie für die Erfassung und Bewertung von Stoffen” (voluntary self commitment of the German chemical industry to catalogue and evaluate chemicals) as promoted by the VCI (Verband der Chemischen Industrie).The guidance provided by the VCI calls for valid data with respect to the aim of the project, namely to gain of information on the behavior or the persistence and fate of such compounds in the environment.
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Sodium 3-amino-2,4,6-triiodobernzoate
- EC Number:
- 614-015-0
- Cas Number:
- 67031-56-5
- Molecular formula:
- C7-H3-I3-N-O2.Na
- IUPAC Name:
- Sodium 3-amino-2,4,6-triiodobernzoate
- Test material form:
- solid: bulk
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: WBF, Bergkamen, Schering AG; Batch number 60707022
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- >= 1.53 - <= 1.93
- Temp.:
- 25 °C
- Remarks on result:
- other:
- Remarks:
- Photometric titration
- No.:
- #2
- pKa:
- < -1
- Temp.:
- 25 °C
- Remarks on result:
- other:
- Remarks:
- Hammett Equ.:
Any other information on results incl. tables
The pKa-values were obtained in aqueous solution with a photometric method at different wavelengths.
Wavelengths (nm) |
pKa2– Exp.1 |
pKa2– Exp.1 |
230 |
1.48 |
1.58 |
250 |
1.93 |
1.77 |
330 |
1.70 |
1.93 |
Averaging the results of the two experiments obtained at different wavelengths gives the
following mean pKa – value (with 95% confidence interval):pKa1= 1.73 ± 0.2, s = 0.18.
In addition the pKa values were calculated using the following Hammett equations (Ref.1) and the computer program ACD/pKa (Ref.2).
Benzoic acid: pKa = 4.2 – Σσ
Anilinium ion: pKa = 4.58 – 2.88⋅Σσ
The results of the two methods are summarized in the table below.
Results of pKa calculation
|
Hammett Equ. |
ACD/pKa |
-COOH |
1.3 |
1.51 |
-NH3+ |
-1.1 |
-1.41 |
Therefore, the pKa value of the protonated anilin group can be estimated to be:pKa2< -1.
Applicant's summary and conclusion
- Conclusions:
- The acid dissociation constant of the carboxylic group of the test substance was determined at 25 °C with a photometric titration method as pKa1= 1.7 ± 0.2, using Photometric titration and pKa2< -1 using the Hammett Equation.
- Executive summary:
The acid dissociation constant of the carboxylic group of the test substance was determined at 25 °C with a photometric titration method. The pKa value of the protonated anilin group was estimated using a Hammett equation and a calculation with the computer program ACD/pKa. The following pKa values were obtained:
Photometric titration: pKa1= 1.7 ± 0.2
Hammett Equ.: pKa2< -1
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