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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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- not reported
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 002
- Report date:
- 2002
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- Guideline 107 is not specifically stated but Shake Flask method is referenced in the study report.
- Deviations:
- no
- Principles of method if other than guideline:
- Information on the n-octanol/water partition coefficient of the test substance was to be obtained as a contribution to the 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 (Ref. 1) calls for valid data with respect to the aim of the project, namely to gain information on the behavior or the persistence and fate of such compounds in the environment. Within the scope of the project conclusions are acceptable as drawn on basis of analogies to similar compounds or as derived from knowledge regarding the behavior of chemical structures and functional groups. - GLP compliance:
- not specified
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
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
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.3
- Temp.:
- 25 °C
- pH:
- ca. 1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.97
- Temp.:
- 25 °C
- pH:
- ca. 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 0.105 - < 0.111
- Temp.:
- 25 °C
- pH:
- ca. 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.42
- Temp.:
- 25 °C
- pH:
- ca. 9
Any other information on results incl. tables
Please see attatchment.
Applicant's summary and conclusion
- Conclusions:
- The n-octanol/water partition coefficient was calculated (0.1 M HCl and 25 degree C) to be log Pow 3.30 at pH= 1, log Pow 0.97 at pH= 4, log Pow - 0.97 at pH= 7, and log Pow - 1.42 at pH= 9.
- Executive summary:
The pH dependence of the n-octanol/water partition coefficient of the free acid of the test substance was determined with the flask-shaking method (see report A04323 (ADP 2001_091)) to be:
pH
mean Powwith standard
deviations
log Pow
95 % confidence
intervals for
log Pow
1*
1984 ± 33
3.30
3.29 to 3.31
4
9.3 ± 0.2
0.97
0.96 to 0.98
7
0.108 ± 0.003
- 0.97
- 0.98 to (- 0.96)
9
0.038 ± 0.001
- 1.42
- 1.43 to (- 1.41)
*0.1 M HCl
Due to the law of mass action, the ratio of neutral to protonated form(s) and thus also the n-octanol/water partition coefficient of a ionizable substance is only dependent on the pH value of the solution and not of the form applied. Therefore the above results are also valid for the sodium salt of the test substance.
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