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Diss Factsheets
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EC number: 202-257-6 | CAS number: 93-55-0
- 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
- 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
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Principles of method if other than guideline:
- Fast gradient, Reveresed-Phase HPLC method for the estimation of the lipophilicity of susbtances using as a reference substance the test material in interest.
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- ca. 2.71
- Remarks on result:
- other: temperature and pH details not available
- Details on results:
- Chromatographic hydrophobicity index: 81.15Isocratic chromatographic hydrophobicity index: 81.45Gradient retention time: 13.79Hydrogen count bond: 0
- Conclusions:
- LogPow: 2.71
- Executive summary:
A fast-gradient HPLC method using a polystyrene-divinylbenzene PRP-1 column was developed to estimate the lipophilicity of substances. Propiophenone was used as a reference compound and its retention time was used to estimated the logPow of other substances. An excellent correlation was found between the results of the experimental determined and the literature log P values for a diverse set of commercially available drugs using the PRP-1 column.
According to the HPLC theory, the phase preference of a single solute can be expressed by the capacity factor k. The sample k values are also related to the volume fraction, φ, of the organic solvent in the mobile phase as: log k = log kw - Sp The intercept log kw corresponds to the retention in pure water as a mobile phase and represents the commonly employed chromatographic hydrophobicity parameter. S is a solute dependent solvent strength parameter specific to the organic modifier on the stationary phase under consideration. Another retention-related parameter has been introduced recently, the chromatographic hydrophobicity index, which value represents the volume fraction of the organic solvent in the mobile phase for which the amount of solute in the mobile phase is equal to that in the stationary phase, i.e. the capacity factor is 1 (log k = 0 The isocratic retention times were measured by using various volume percents of acetonitrile in the mobile phase, preferably bracketing the retention when log k’ = 0 (that is the retention time was close to the double of the dead time). The isocratic hydrophobicity index was calculated from the slope (S) and the intercept (log k’w) values of the straight lines obtained by plotting log k’ vs φ, based on minimum three points and r > 0.99. The gradient retention time (Tr) was measured under the gradient profile, which included a 15 min linear acetonitrile gradient from 0 to 100 %. The chromatographic hydrophobicity index (CHI) method used fast-gradient reversed phase HPLC to model octanol/water partitioning of a compound by correlating the retention time with the percentage of acetonitrile required to achieve an equal distribution of the compound between the mobile and stationary phases.
Conclusion
The log Pow of the substance is 2.71.
Reference
There was a good correlation between the experimentally determined and software calculated log P’s for a diverse set of marine natural products.
Description of key information
log Pow: 2.71
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.71
Additional information
A fast-gradient HPLC method was developed to estimate the lipophilicity of substances; propiophenone was used as a reference compound and its retention time was used to estimated the logPow of other substances. The log Pow of the substance has been indicated at 2.71.
Further data are available from literature sources and the values range from 2.1 to 2.21.
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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