Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 300-141-0 | CAS number: 93922-04-4
- 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:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- JUSTIFICATION FOR READING ACROSS INFORMATION FOR PARTITION COEFFICIENT
A study does not need to be conducted for this substance, as it is considered to be neither scientifically necessary nor technically possible.
The octanol/water partition coefficient, Pow, is defined as the ratio of the equilibrium concentrations of a dissolved substance in each of the phases in a two-phase system consisting of octanol and water. It is a key parameter in studies of the environmental fate of organic substances, indicating the potential for bioaccumulation and soil absorption. Whereas this may also be applicable for organometallic substances, it does not pertain to barium 4-dodecylphenolate because of its inorganic nature. For inorganic substances, the determination of a partition coefficient is not considered to be required (ECHA Guidance on information requirements and chemical safety assessment, Chapter R.7a: Endpoint specific guidance, section R.7.1.8.4; July 2017); since barium 4-dodecylphenolate is an inorganic substance in accordance with the definitions of the International Union of Pure and Applied Chemistry (IUPAC) because of its ionic structure, waiving in accordance with Regulation (EC) No 1907/2006, Annex VII, Section 7.8, Column 2, is also justified. In conclusion, the conduct of further experimental verification is considered to be neither technically nor scientifically feasible, and for the reasons stated above derogation from testing is hereby applied for.
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The environmental fate and distribution of the dissociation products of barium 4-dodecylphenolate in water are better assessed according to the dissociation products in water as follows:
(i) the mechanisms for partitioning of Ba2+ in environmental media, including the adsorption and/or absorption by organic matter and living cells, are understood to be different from those traditionally attributed to carbon-based substances (see IUCLID section 5.4 for information on the partitioning of barium in the environment). Thus, octanol/water partitioning has little relevance to ionic barium. In order to measure an octanol/water partition coefficient, it is necessary to determine the concentration in each phase (as in OECD method 107), or to conduct an HPLC assay (as in OECD method 117). However, barium is a metallic element that exists only in an ionic form in solution. The solubility of divalent barium cations in organic solvents such as octanol can be expected to be very low. Because of the unlikely partitioning of barium cations into the octanol phase, it is not appropriate to determine the partition coefficient by direct quantification of barium in both phases. Similarly, any aqueous HPLC mobile phase will cause dissociation of inorganic barium compounds, and thus not allow the determination of a Pow by this method.
(ii) regarding the partitioning behaviour of the organic constituent, the atom/fragment contribution method (KOWWIN™ Program Version 1.68; EPI Suite™) estimated the following LogKow of phenol, dodecyl-, branched (CAS # 121158-58-5): 6.2595.
An estimation of the log Pow of barium 4-dodecylphenolate is not possible with the KOWWIN™ Program. Thus, the conduct of experimental verification for the pure substance is considered to be scientifically unjustified and the experimental verification on the dissociation products neither technically or scientifically feasible.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
Source: phenol, dodecyl-, branched (CAS # 121158-58-5) (see source study records; purity is not of relevance for this endpoint)
Target: barium 4-dodecylphenolate (purity is not of relevance for this endpoint)
3. ANALOGUE APPROACH JUSTIFICATION
see justification given above
4. DATA MATRIX
not required - Reason / purpose for cross-reference:
- read-across: supporting information
- GLP compliance:
- not specified
- Remarks on result:
- other: please refer to the field `Justification for type of information´
- Conclusions:
- A study does not need to be conducted for this substance, as it is considered to be neither scientifically necessary nor technically possible.
The octanol/water partition coefficient, Pow, is defined as the ratio of the equilibrium concentrations of a dissolved substance in each of the phases in a two-phase system consisting of octanol and water. It is a key parameter in studies of the environmental fate of organic substances, indicating the potential for bioaccumulation and soil absorption. Whereas this may also be applicable for organometallic substances, it does not pertain to barium 4-dodecylphenolate because of its inorganic nature. For inorganic substances, the determination of a partition coefficient is not considered to be required (ECHA Guidance on information requirements and chemical safety assessment, Chapter R.7a: Endpoint specific guidance, section R.7.1.8.4; July 2017); since barium 4-dodecylphenolate is an inorganic substance in accordance with the definitions of the International Union of Pure and Applied Chemistry (IUPAC) because of its ionic structure, waiving in accordance with Regulation (EC) No 1907/2006, Annex VII, Section 7.8, Column 2, is also justified.
Instead of the determination of a Pow value, the environmental fate and distribution of the dissociation products of barium 4-dodecylphenolate in water are better assessed according to the dissociation products in water as follows:
(i) the mechanisms for partitioning of Ba2+ in environmental media, including the adsorption and/or absorption by organic matter and living cells, are understood to be different from those traditionally attributed to carbon-based substances (see IUCLID section 5.4 for information on the partitioning of barium in the environment). Thus, octanol/water partitioning has little relevance to ionic barium. In order to measure an octanol/water partition coefficient, it is necessary to determine the concentration in each phase (as in OECD method 107), or to conduct an HPLC assay (as in OECD method 117). However, barium is a metallic element that exists only in an ionic form in solution. The solubility of divalent barium cations in organic solvents such as octanol can be expected to be very low. Because of the unlikely partitioning of barium cations into the octanol phase, it is not appropriate to determine the partition coefficient by direct quantification of barium in both phases. Similarly, any aqueous HPLC mobile phase will cause dissociation of inorganic barium compounds, and thus not allow the determination of a Pow by this method.
(ii) regarding the partitioning behaviour of the organic constituent, the atom/fragment contribution method (KOWWIN™ Program Version 1.68; EPI Suite™) estimated the following LogKow of phenol, dodecyl-, branched (CAS # 121158-58-5): 6.2595.
An estimation of the log Pow of barium 4-dodecylphenolate is not possible with the KOWWIN™ Program. Thus, the conduct of experimental verification for the pure substance is considered to be scientifically unjustified and the experimental verification on the dissociation products neither technically or scientifically feasible.
In conclusion, the conduct of further experimental verification is considered to be neither technically nor scientifically feasible, and for the reasons stated above derogation from testing is hereby applied for.
Reference
Description of key information
The partition coefficient of the substance barium 4-dodecylphenolate is not considered to be relevant.
Key value for chemical safety assessment
Additional information
A study does not need to be conducted for this substance, as it is considered to be neither scientifically necessary nor technically possible.
The octanol/water partition coefficient, Pow, is defined as the ratio of the equilibrium concentrations of a dissolved substance in each of the phases in a two-phase system consisting of octanol and water. It is a key parameter in studies of the environmental fate of organic substances, indicating the potential for bioaccumulation and soil absorption. Whereas this may also be applicable for organometallic substances, it does not pertain to barium 4-dodecylphenolate because of its inorganic nature. For inorganic substances, the determination of a partition coefficient is not considered to be required (ECHA Guidance on information requirements and chemical safety assessment, Chapter R.7a: Endpoint specific guidance, section R.7.1.8.4; July 2017); since barium 4-dodecylphenolate is an inorganic substance in accordance with the definitions of the International Union of Pure and Applied Chemistry (IUPAC) because of its ionic structure, waiving in accordance with Regulation (EC) No 1907/2006, Annex VII, Section 7.8, Column 2, is also justified.
Instead of the determination of a Pow value, the environmental fate and distribution of the dissociation products of barium 4-dodecylphenolate in water are better assessed according to the dissociation products in water as follows:
(i) the mechanisms for partitioning of Ba2+ in environmental media, including the adsorption and/or absorption by organic matter and living cells, are understood to be different from those traditionally attributed to carbon-based substances (see IUCLID section 5.4 for information on the partitioning of barium in the environment). Thus, octanol/water partitioning has little relevance to ionic barium. In order to measure an octanol/water partition coefficient, it is necessary to determine the concentration in each phase (as in OECD method 107), or to conduct an HPLC assay (as in OECD method 117). However, barium is a metallic element that exists only in an ionic form in solution. The solubility of divalent barium cations in organic solvents such as octanol can be expected to be very low. Because of the unlikely partitioning of barium cations into the octanol phase, it is not appropriate to determine the partition coefficient by direct quantification of barium in both phases. Similarly, any aqueous HPLC mobile phase will cause dissociation of inorganic barium compounds, and thus not allow the determination of a Pow by this method.
(ii) regarding the partitioning behaviour of the organic constituent, the atom/fragment contribution method (KOWWIN™ Program Version 1.68; EPI Suite™) estimated the following LogKow of phenol, dodecyl-, branched (CAS # 121158-58-5): 6.2595.
An estimation of the log Pow of barium 4-dodecylphenolate is not possible with the KOWWIN™ Program. Thus, the conduct of experimental verification for the pure substance is considered to be scientifically unjustified and the experimental verification on the dissociation products neither technically or scientifically feasible.
In conclusion, the conduct of further experimental verification is considered to be neither technically nor scientifically feasible, and for the reasons stated above derogation from testing is hereby applied for.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.