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Diss Factsheets
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EC number: 289-108-9 | CAS number: 86014-62-2
- 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:
- 1. SOFTWARE
SPARC Automated Reasoning Caclulator v6.0
2. MODEL (incl. version number)
SPARC - pKa
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent 1) O=P(O)(ON)OCC(CC)CCCC
Constituent 2) O=P(ON)(OCC(CC)CCCC)OCC(CC)CCCC
Constituent 3) O=P(O)(O)OP(=O)(ON)OCC(CC)CCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to attached justification.
5. APPLICABILITY DOMAIN
Please refer to attached justification.
6. ADEQUACY OF THE RESULT
Please refer to attached justification. - Qualifier:
- according to guideline
- Guideline:
- other: ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES notation:
Constituent 1) O=P(O)(ON)OCC(CC)CCCC
Constituent 2) O=P(ON)(OCC(CC)CCCC)OCC(CC)CCCC
Constituent 3) O=P(O)(O)OP(=O)(ON)OCC(CC)CCCC - Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 3.94
- Temp.:
- 20 °C
- Remarks on result:
- other: Constituent 1
- No.:
- #1
- pKa:
- 3.35
- Temp.:
- 20 °C
- Remarks on result:
- other: Constituent 2
- No.:
- #1
- pKa:
- >= 0.35 - <= 6.38
- Temp.:
- 20 °C
- Remarks on result:
- other: Constituent 3
- Conclusions:
- A pKa range of 0.35 – 6.38 was predicted for the three test item constituents.
- Executive summary:
The Acid Dissociation Constant (pKa) of the test item was estimated using a procedure designed to be compatible with ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008).
SMILES notations were derived for the associated form of each identified constituent. The SMILES notation for a constituent was entered into the pKa module of SPARC Automated Reasoning Calculator (v6.0) and the model was run. Each identified constituent (in associated form) was assessed to see if they fell within the model’s applicability domain. It was concluded that each constituent was within the domain of SPARC. As such the results of these estimations can be considered to be reliable given the limits of the model.
An overall pKa range of 0.35 – 6.38 was predicted for the test item at 20 ℃.
Reference
Table 1: Estimated absorption coefficients of substance components.
Constituent |
Estimated pKa |
1 |
3.94 |
2 |
3.35 |
3 |
0.35 – 6.38 |
Description of key information
Acid Dissociation Constant (pKa): pKa = 0.35 - 6.38 at 20 ℃); ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008)
Key value for chemical safety assessment
Additional information
The Acid Dissociation Constant (pKa) of the test item was estimated using a procedure designed to be compatible with ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008).
SMILES notations were derived for the associated form of each identified constituent. The SMILES notation for a constituent was entered into the pKa module of SPARC Automated Reasoning Calculator (v6.0) and the model was run. Each identified constituent (in associated form) was assessed to see if they fell within the model’s applicability domain. It was concluded that each constituent was within the domain of SPARC. As such the results of these estimations can be considered to be reliable given the limits of the model.
An overall pKa range of 0.35 – 6.38 was predicted for the test item at 20 ℃.
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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