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Diss Factsheets
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EC number: 213-497-6 | CAS number: 959-26-2
- 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
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Based on the effects of various electron withdrawing groups, the pKa of BHET was predicted
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Based on the effects of various electron withdrawing groups, the pKa of BHET was predicted
- GLP compliance:
- no
- Specific details on test material used for the study:
- The pKa was predicted based on chemical structure.
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- > 12.24
- Temp.:
- 22 °C
- Conclusions:
- Based on the evidence presented above, the dissociation constants of the notified substance are predicted to be pKa > 12.24, and the notified substance can confidently be predicted to exist essentially entirely in neutral, undissociated form throughout the environmentally relevant range of pH 4 to 9.
Reference
According to Streitwieser et al. (1998) alcohols can exhibit acidic properties but aliphatic alcohols are generally less acidic than water with pKa values often greater than 15. In general, adjacent electron withdrawing groups can increase the acidity of an alcohol because the conjugate base that forms will be more stable as the negative charge will be pulled towards the electron withdrawing group via inductive effect.
However, it is known that inductive effects diminish rapidly as one moves away from the source along a carbon chain, and are practically insignificant beyond the second carbon atom (Finar, 1976), so the presence of the electron-withdrawing benzoate group on the second carbon is not expected to exert any significant effect on the acidity of the alcohol moieties in the notified substance.
Ballinger & Long (1959) present the effects of various electron withdrawing groups on the pKa of methanol, i.e., when attached to the first carbon of the alcohol, as summarised in Table 1.
Table 1 Substituent Effects on Dissociation of RCH2OH ↔ RCH2O– + H+
R– | pKa | R– | pKa |
H– CH2=CH– HOCH2– CH3OCH2– CH2Cl– | 15.5 15.5 15.1 14.8 14.31 | CH≡C– CHCl2– CHF2CF2– CF3– CCl3– | 13.55 12.89 12.74 12.37 12.24 |
From Table 1, it can be seen that the pKa of the alcohol group decreases (i.e., its acidity increases) as the strength of the electron-withdrawing group increases. Given that the trichloromethyl substituent, which is expected to have similar inductive effects as the benzoate group, has been shown to lower the alcohol pKa to 12.24 when attached to the first carbon, it is reasonable to expect that presence of the benzoate group on the second carbon of the alcohol groups in the notified substance will not reduce their pKa values as much, and they will therefore be > 12.24.
Description of key information
Based on the evidence presented above, the dissociation constants of the notified substance are predicted to be pKa > 12.24, and the notified substance can confidently be predicted to exist essentially entirely in neutral, undissociated form throughout the environmentally relevant range of pH 4 to 9.
Key value for chemical safety assessment
Additional information
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.