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EC number: 205-334-2 | CAS number: 138-59-0
- 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
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- Biotransformation and kinetics
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- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
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- 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:
- May 2001
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study conducted under GLP conditions and in acc. with OECD guideline No 107.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 001
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-enecarboxylic acid
- EC Number:
- 205-334-2
- EC Name:
- (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-enecarboxylic acid
- Cas Number:
- 138-59-0
- Molecular formula:
- C7H10O5
- IUPAC Name:
- (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-enecarboxylic acid
- Details on test material:
- - Description : white powder
- Purity : 98,9 %
- Test substance storage : in refrigerator in the dark
- Stability under storage conditions : stable
- Expiry date : 3 March 2002
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- ca. -1.5
- Temp.:
- 21 °C
- pH:
- ca. 1
- Details on results:
- -Rekker calculation method (Pow}
From the structural formula of Shikimic Acid, the log Pow was calculated to be -1.96.
The results of the Calculation method and the Flask-shaking method are not in agreement.
The Flask-shaking method is a more accurate method than the Calculation method.
Applicant's summary and conclusion
- Conclusions:
- The Pow for Shikimic Acid is 0.029 (log Pow= -1.5) at 21.0 ± 0.5°C and pH 1.
- Executive summary:
The Rekker calculation method was performed for a preliminary estimation of the partition coefficient (n-octanol/water), Pow of Shikimic Acid. Based on the result of the Calculation method, it was decided to perform the Flask-shaking method at pH 1 (i.e. the pH at which the test substance is> 99% in its non-ionised form according to pKa calculations performed).
Calculation method : from the structural formula of Shikimic Acid,the log Pow was calculated to be -1.96.
From the structural formula of Shikimic Acid, the pKa values for acidic groups were calculated to be 3.1, 14.5, 16.6 and 18.3. According to the EEC and OECD guidelines, the partition coefficient (n-octanol/water) has to be determined at a pH at least one unit above the pKa for a basic group and at least one unit below the pKa for an acidic group. At pH 1, i.e the pH at which the Flask-shaking method was performed, > 99% of the test substance was in a non-ionised form. Flask-shaking method Double distilled water adjusted to pH 1 was used as the aqueous phase in the n-octanol/water test system.
The test was performed at 21.0 ± 0.5°C. Under the conditions of the test, the partition coefficient (n-octanol/water), Pow of Shikimic Acid was determined to be 0.029 (log Pow -1.5).
Conclusion:
The results of the Calculation method and the Flask-shaking method are not in agreement.Since the Flask-shaking method is a more accurate method than the Calculation method,the result of the Flask-shaking method is reported as the partition coefficient (n-octanol/water), Pow of Shikimic Acid. The Pow for Shikimic Acid is 0.029 (log Pow= -1.5) at 21.0 ±0.5°C and pH 1.
The determination of the partition coefficient (n-octanol/water) of Shikimic Acid was based on the following guidelines:
- OECD guidelines for testing of chemicals no.107: "Partition coefficient (noctanol/water): Shake Flask Method", Adopted July 27, 1995.
- EEC directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.8: "Partition coefficient", EEC Publication no. L383, December 1992.
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