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Diss Factsheets
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EC number: 701-182-0 | CAS number: -
- 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:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPISuite v4.0 (2009)
2. MODEL (incl. version number)
KOWWIN v1.67
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The model considers the substance to be "ion pairs", therefore it only provides estimates for the ionised fatty acids and benzoic acid rather than the salts.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The principle models used in EPISuite, are incorporated into the OECD toolbox (a computer database of QSARs and a flow system to allow for prediction of endpoints based on the incorporated models, data and similar structures) which is supported by the OECD, the EU and ECHA (as well as individual countries). It is expected, therefore, that Regulators are sufficiently aware of the EPISuite models, their development, methods and performance, that a detailed discussion on the scientific validity of EPISuite is not required.
5. APPLICABILITY DOMAIN
The predictive accuracy of KOWWIN has been tested on an external validation dataset of 10,946 compounds with a diverse selection of chemical structures. Currently there is no universally accepted definition of model domain, though property estimates are potentially less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or compounds with more of a given fragment than the maximum for all training set compounds. When interpreting results, it should also be considered whether a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed.
6. ADEQUACY OF THE RESULT
The partition coefficients were estimated by QSAR but the results are considered not to be relevant to the substances themselves. As aluminum, (octadecanoato-O)oxoaluminium is an ionisable salt. the partition coefficient can vary greatly depending on pH and the pKa of the substance. In order to compare partition coefficient values of different, ionizable compounds on a relative basis, partition coefficient values are sometimes reported as "corrected for ionization", indicating that the value represents the partition coefficient at a pH where a compound exists primarily in the non-ionized form. However, KOWWIN considers (octadecanoato-O)oxoaluminium to be “ion pairs” and as such only provides estimates for the ionised fatty acids and benzoic acid rather than the salts. The partition coefficient values for the salt itself therefore could not be determined.
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- KOWWIN v1.67
- Author:
- United States Environmental Protection Agency
- Year:
- 2 009
- Bibliographic source:
- Estimation Programs Interface (EPI) Suite, v4.00 developed by the US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC)
Materials and methods
- Principles of method if other than guideline:
- The partition coefficient was estimated using EPISuite v4.0 (US EPA 2009) using KOWWIN v1.67. KOWWIN uses a "fragment constant" methodology in which 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 P estimate. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. The predictive accuracy of KOWWIN has been tested on an external validation dataset of 10,946 compounds with a diverse selection of chemical structures. Currently there is no universally accepted definition of model domain, though property estimates are potentially less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or compounds with more of a given fragment than the maximum for all training set compounds. When interpreting results, it should also be considered whether a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed.
- GLP compliance:
- not specified
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (octadecanoato-O)oxoaluminium
- EC Number:
- 236-521-7
- EC Name:
- (octadecanoato-O)oxoaluminium
- Cas Number:
- 13419-15-3
- Molecular formula:
- C18H35AlO3
- IUPAC Name:
- (octadecanoato-kappaO)(oxo)aluminum
- Test material form:
- not specified
- Details on test material:
- No data reported
Constituent 1
Study design
- Analytical method:
- not specified
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.78
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Standard conditions assumed
- Details on results:
- The partition coefficient of the substance is estimated by QSAR to give a log Pow of 7.78. However, as the substance is considered to be an “ion pair”, the value was estimated on the basis of the ionised fatty acids rather than the salt. The partition coefficient values for the salt therefore could not be determined.
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the substance is estimated to give a log Kow of 7.78.
- Executive summary:
The partition coefficient of the substance was estimated using a QSAR model (KOWWIN v1.67 in EPISuite v4.00, US EPA 2009), following the Atom/Fragment Contribution method. The substance is considered by KOWWIN to be “ion pairs” and as such, KOWWIN only provides estimates for the ionised acids rather than the salt itself.
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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