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Diss Factsheets
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EC number: - | 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
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 02-03-2022 to 08-03-2022
- 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:
- 1. SOFTWARE
ACD/Labs I-lab 2.0, algorithm version v12.1.0.50374
2. MODEL (incl. version number)
ACD/Labs I-lab 2.0, algorithm version v12.1.0.50374
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The test item contains several species with overlapping dissociation constants; therefore upon expert review of the composition of the test item it was concluded that it was appropriate to use predication software (ACD/Labs I-lab 2.0, algorithm version v12.1.0.50374) to estimate the dissociation constant of each specified constituent. The information provided by the Sponsor regarding the composition was as follows:
Constituent % Composition Smiles
C12 alcohol 2.09 CCCCCCCCCCCCO
C14 alcohol 0.52 CCCCCCCCCCCCCCO
C12 ether monoamine 9.59 CCCCCCCCCCCCOCCCN
C14 ether monoamine 3.45 CCCCCCCCCCCCCCOCCCN
C12 ether diamine 64.24 CCCCCCCCCCCCOCCCNCCCN
C14 ether diamine 19.45 NCCCNCCCOCCCCCCCCCCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: dissociation constant
- Unambiguous algorithm: algorithm version v12.1.0.50374
5. APPLICABILITY DOMAIN
Not reported.
6. ADEQUACY OF THE RESULT
The results are calculated with a validated QSAR model. - Principles of method if other than guideline:
- The dissociation constants in water of the test item could not be performed in accordance with the regulatory methodology presented in the OECD Guidelines for Testing of Chemicals, Section 1, No. 112: “Dissociation Constants in Water” adopted 12 May 1981, and Method 830.7370 of the OCSPP Guidelines, August 1996.
Since the test item was a mixture with multiple dissociation constants, experimental testing was considered to be unreliable, therefore the dissociation constants of each constituent was predicted using appropriate modeling software. - GLP compliance:
- yes
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 15.2
- Remarks on result:
- other: C12 alcohol
- No.:
- #2
- pKa:
- 15.2
- Remarks on result:
- other: C14 alcohol
- No.:
- #3
- pKa:
- 9.77
- Remarks on result:
- other: C12 monoamine
- No.:
- #4
- pKa:
- 9.77
- Remarks on result:
- other: C14 monoamine
- No.:
- #5
- pKa:
- >= 8.5 - <= 10.19
- Remarks on result:
- other: C12 diamine
- No.:
- #6
- pKa:
- >= 8.5 - <= 10.19
- Remarks on result:
- other: C14 diamine
- Conclusions:
- The pKa values are predicted to range from 8.50 for the etherdiamines to 15.2 for the alcohols.
- Executive summary:
The dissociation constant for each test item constituent was evaluated using prediction software (ACD/Labs I-lab 2.0, algorithm version v12.1.0.50374), the pKa values are predicted to range from 8.50 for the etherdiamines to 15.2 for the alcohols.
Reference
The dissociation constant for each test item constituent was evaluated using prediction software (ACD/Labs I-lab 2.0, algorithm version v12.1.0.50374).
Description of key information
The pKa values are predicted to range from 8.50 for the etherdiamines to 15.2 for the alcohols.
Key value for chemical safety assessment
Additional information
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