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Diss Factsheets
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EC number: 291-813-1 | CAS number: 90480-76-5
- 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:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- February 2020 - April 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE:
ACD/Labs
2. MODEL (incl. version number)
ACD/Labs I-Lab 2.0 -ilab.acdlabs.com, algorithm version: v12.1.0.50374
3. DEFINED ENDPOINT
Dissociation Constants in Water
No experimental testing was considered possible using Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, for the following reasons:
• The test item is a complex mixture, consisting of a single, substance at approximately 60 to 70%, but also containing the oligomeric isomers; whereas, practical testing is generally only possible on pure, single substances.
• The estimated dissociation constant for the alcohol functional group is outside of the normal practical pH range. - Principles of method if other than guideline:
- - Software tool(s) used including version:
- Model(s) used: ACD/Labs I-Lab 2.0 -ilab.acdlabs
- Model description: v12.1.0.50374
- Justification of QSAR prediction: see field 'Justification for type of information' - GLP compliance:
- yes (incl. QA statement)
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- ca. 13.89
- Remarks on result:
- other: Functional Group: Alcohol
- No.:
- #2
- pKa:
- ca. 10.54
- Remarks on result:
- other: Functional Group: Primary amine
- No.:
- #3
- pKa:
- ca. 8.94
- Remarks on result:
- other: Functional Group: Secondary amine
- Executive summary:
No experimental testing was considered possible using Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, for the following reasons:
• The test item is a complex mixture, consisting of a single, substance at approximately 60 to 70%, but also containing the oligomeric isomers; whereas, practical testing is generally only possible on pure, single substances.
• The estimated dissociation constant for the alcohol functional group is outside of the normal practical pH range.
Therefore, an estimate was obtained using computer-based estimation software, ACD/Labs I-Lab 2.0 -ilab.acdlabs.com, algorithm version: v12.1.0.50374.
Using this software, the following was obtained:Table1:
Dissociation Constant Result Functional Group pKa (1) 13.89 ± 0.20 Alcohol pKa (2) 10.54 ± 0.10 Primary amine pKa (3) 8.94 ± 0.10 Secondary amine
Reference
Description of key information
Table1:
Dissociation Constant | Result | Functional Group |
pKa (1) | 13.89 ± 0.20 | Alcohol |
pKa (2) | 10.54 ± 0.10 | Primary amine |
pKa (3) | 8.94 ± 0.10 | Secondary amine |
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.