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EC number: 204-889-8 | CAS number: 128-49-4
- 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:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- May 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- Results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The US EPA EPI Suite v4.00 KOWWIN v1.68 model uses a "fragment constant" methodology to predict logarithm octanol-water partition coefficient (log Kow) property data. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log Kow estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log Kow values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.
To estimate log Kow, the KOWWIN v1.68 model initially separates a molecule into distinct atom/fragments. In general, each non-hydrogen atom (e.g. carbon, nitrogen, oxygen, sulfur, etc.) in a structure is a "core" for a fragment; the exact fragment is determined by what is connected to the atom. Several functional groups are treated as core "atoms"; these include carbonyl (C=O), thiocarbonyl (C=S), nitro (-NO2), nitrate (ONO2), cyano (-C/N), and isothiocyanate (-N=C=S). Connections to each core "atom" are either general or specific; specific connections take precedence over general connections. - GLP compliance:
- no
- Type of method:
- other: calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 7.73
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- Calcium Docusate Log Kow = 7.73
- Executive summary:
According to EU method A.8 (2008), shake flask (OECD 107) and HPLC (OECD 117) experimen methods are "not applicable to surface active materials (for which a calculated value or an estimate based on the individual n-octanol and water solubilities should be provided)". Experimental data concerning the solubility of docusate calcium in water and n-octanol are not yet available so in the absence of this a log Kow value has been predicted using the US EPA EPI Suite v4.00 KOWWIN v1.68 software package.
CAS number 128-49-4 was used as input to the model to derive the predicted log Kow value
The predicted log Kow for docusate calcium was found to be 7.73
Reference
Description of key information
The predicted log Kow for docusate calcium was found to be 7.73.
However, given that the log Kow value for the structurally analagous monovalent docusate sodium salt was found to be 1.99 based on the ratio of it's solubility in n-octanol and water, the QSAR predicted value of 7.73 for the divalent docusate calcium salt appears to be rather high. Therefore, this value will be revised once experimental data is made available.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 8.9
- at the temperature of:
- 20 °C
Additional information
According to EU method A.8 (2008), shake flask (OECD 107) and HPLC (OECD 117) experimen methods are "not applicable to surface active materials (for which a calculated value or an estimate based on the individual n-octanol and water solubilities should be provided)". Experimental data concerning the solubility of docusate calcium in water and n-octanol are not yet available so in the absence of this a log Kow value has been predicted using the US EPA EPI Suite v4.00 KOWWIN v1.68 software package.
CAS number 128-49-4 was used as input to the model to derive the predicted log Kow value.
The predicted log Kow for docusate calcium was found to be 7.73
Given that the log Kow value for the structurally analagous monovalent docusate sodium salt was found to be 1.99 based on the ratio of it's solubility in n-octanol and water, the QSAR predicted value of 7.73 for the divalent docusate calcium salt appears to be rather high. Therefore, this value will be revised once experimental data is made available.
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