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Diss Factsheets
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EC number: 601-093-6 | CAS number: 111453-32-8
- 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:
- calculation (if not (Q)SAR)
- Adequacy of study:
- other information
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- documentation insufficient for assessment
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 1 993
- Report date:
- 1933
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Estimation by Hammett equation (D.D. Perrin, B. Dempsey, E.P. Serjeant; pKa predicition for organic acids and bases, Chapman and Hall, 1981
Test material
- Reference substance name:
- rac-5-Amino-N-(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamic acid
- EC Number:
- 601-093-6
- Cas Number:
- 111453-32-8
- Molecular formula:
- C11 H11 I3 N2 O5
- IUPAC Name:
- rac-5-Amino-N-(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamic acid
Constituent 1
Results and discussion
Dissociation constant
- No.:
- #1
- pKa:
- ca. 1
- Temp.:
- 25 °C
- Remarks on result:
- other: estimation
Any other information on results incl. tables
For benzoic acid the following pKa value is published (I. Cadariu, et al. Z. Phys. Chem. (Leipzig) 242, 391, 1969):
pKa = 4.2
The change in acid strength, produced by substituents in different positions of the benzene ring can
be predicted (D.D. Perrin, B. Dempsey, E.P. Serjeant; pKa predicition for organic acids and bases,
Chapman and Hall, 1981) using the Hammett equation (Equ.1)
1. pKa = pKa° - rho(sum of sigma)
were pKa° is the acid dissociation constant of the unsubstituted acid,is the Hammett constant,
assigned to particular substituents andis a constant for a particular equilibrium (unity for benzoic acids).
The pKa values of the substituted acid were obtained by summing theconstants of all substituents and
substracting the total from the pKa of the parent acid as follows:
functional group |
sigma value |
sum of sigma |
|
2 Iortho 1 Ipara (NH2)meta m - CONHCH3 |
1.34 0.21 0 0.35 |
2.68 0.21 0 0.35 |
rho(sum of sigma) = 3.24
Using Equation 1 the following pKa value of ZK 39 211 could be estimated:
pKa = 0.96
Therefore it can be expected that ZK 39 211 is present as anion in a pH range pH > 3.
Applicant's summary and conclusion
- Executive summary:
From the published acid dissociation constants of benzoic acid (Ref.1) the following pKa value of ZK 39211 was estimated using the Hammett equation (D.D. Perrin, B. Dempsey, E.P. Serjeant;
pKa predicition for organic acids and bases, Chapman and Hall, 1981): pKa = 1.0
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