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EC number: 937-739-1 | CAS number: 1128123-94-3
- 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
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Study period:
- Testing was conducted between 15 June 2011 and 20 December 2011.
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: Estimation of the dissociation constants was made by relevant computer-based estimation software.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Testing was not possible according to Method 112 of the DECO Guidelines for Testing of chemicals, 12 May 1981 since the test item contained multiple overlapping dissociation constants. Therefore, estimation of the dissociation constants was made by relevant computer-based estimation software.
The estimation was performed using Advanced Chemistry Development I-Lab Web Service (ACD I-Lab 2.0). - GLP compliance:
- no
- Dissociating properties:
- yes
- pKa:
- 0.42 - 6.31
- Remarks on result:
- other: Functional Group P-OH groups (systematic ionisation of the first and then second hydroxyl group on each of the four phosphate groups)
- pKa:
- 9.76 - 9.85
- Remarks on result:
- other: Tertiary amine group
- Conclusions:
- No determination was possible according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, due the presenceof overlapping dissociation constants. Estimates of dissociation constants were obtained using computer based estimation software, ACD/I-Lab v2.0. The following dissociation constants were obtained.
Functional Group Dissociation Constant
P-OH groups
(systematic ionisation of the first
and then second hydroxyl group
on each of the four phosphate groups) 6.31 ± 0.3
6.31 ± 0.3
5.77 ± 0.3
5.77 ± 0.3
0.88 ± 0.14
0.87 ± 0.14
0.42 ± 0.14
0.42 ± 0.14
Tertiary amine group 9.85 ± 0.5
9.76 ± 0.5 - Executive summary:
No determination was possible according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, due the presence of overlapping dissociation constants. Estimates of dissociation constants were obtained using computer based estimation software, ACD/I-Lab v2.0. The following dissociation constants were obtained.
Functional Group
Dissociation Constant
P-OH groups
(systematic ionisation of the first and then second hydroxyl group on each of the four phosphate groups)6.31 ± 0.3
6.31 ± 0.3
5.77 ± 0.3
5.77 ± 0.3
0.88 ± 0.14
0.87 ± 0.14
0.42 ± 0.14
0.42 ± 0.14Tertiary amine group
9.85 ± 0.5
9.76 ± 0.5From these results, it can be determined that the test item would always be ionised at environmentally relevant pH'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
Please refer to attached justification.
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
- Principles of method if other than guideline:
- - Software tool(s) used including version:
SPARC Automated Reasoning Caclulator v6.0
- Model(s) used:
SPARC - pKa
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
Please refer to attached justification.
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'
Please refer to attached justification. - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES notation:
Please refer to attached QPRF. - Dissociating properties:
- yes
- pKa:
- >= 2.19 - <= 7.93
- Temp.:
- 20 °C
- Remarks on result:
- other: Functional Group P-OH groups
- Remarks:
- (systematic ionisation of the first and then second hydroxyl group on each of the four phosphate groups of each identified constituent)
- pKa:
- >= 1.97 - <= 2.45
- Temp.:
- 20 °C
- Remarks on result:
- other: Tertiary amine group
- Remarks:
- (systematic ionisation of the first and then second tertiary amine group on each identified constituent)
- Conclusions:
- A pKa range of 2.19 - 7.93 was predicted for hydroxy groups and a pKa range of 1.97 - 2.45 was predicted for tertiary amine groups.
- Executive summary:
(Q)SAR – 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 non-salified 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. This was repeated systematically for each ionisation site (hydroxy groups and tertiary amines) on a given constituent. Each identified constituent was assessed to see if they fell within the model’s applicability domain. It was concluded that the (non-salified form) 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.
A pKa range of 2.19 - 7.93 was predicted for hydroxy groups and a pKa range of 1.97 - 2.45 was predicted for tertiary amine groups (both predictions are made at 20 ℃). These values were predicted for non-salified forms of test item constituents due to limitations of the model.
Referenceopen allclose all
The test item was considered to be a complex mixture. The dissociation constants for the main constituent have been estimated. Dissociation constant estimations were as follows:
Functional Group |
Dissociation Constant |
P-OH groups |
6.31 ± 0.3 |
Tertiary amine group |
9.85 ± 0.5 |
Ionisation Type |
Estimated pKa – Component A |
Estimated pKa – Component B |
Estimated pKa – Component C |
Estimated pKa – Component D |
P-OH (1stionisation): |
2.19 |
2.19 |
2.19 |
2.19 |
P-OH (2ndionisation): |
7.62 |
7.62 |
7.62 |
7.62 |
P-OH (3rdionisation): |
2.49 |
2.49 |
2.49 |
2.49 |
P-OH (4thionisation): |
7.92 |
7.92 |
7.92 |
7.92 |
P-OH (5thionisation): |
2.20 |
2.19 |
2.19 |
2.19 |
P-OH (6thionisation): |
7.63 |
7.62 |
7.62 |
7.62 |
P-OH (7thionisation): |
2.50 |
2.49 |
2.49 |
2.49 |
P-OH (8thionisation): |
7.93 |
7.92 |
7.92 |
7.92 |
3oamine (1stionisation): |
2.45 |
2.43 |
2.43 |
2.43 |
3oamine (2ndionisation): |
1.97 |
2.37 |
2.42 |
2.43 |
Description of key information
Acid Dissociation Constant (pKa): pKa = 2.19 - 7.93 (hydroxy groups, at 20 ℃) and pKa = 1.97 - 2.45 (tertiary amines, 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
Two sets of predictive data are presented in relation to the acid dissociation constant of the test item.
(Q)SAR (SPARC) – 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 non-salified 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. This was repeated systematically for each ionisation site (hydroxy groups and tertiary amines) on a given constituent. Each identified constituent was assessed to see if they fell within the model’s applicability domain. It was concluded that the (non-salified form) 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.
A pKa range of 2.19 - 7.93 was predicted for hydroxy groups and a pKa range of 1.97 - 2.45 was predicted for tertiary amine groups (both predictions are made at 20 ℃). These values were predicted for non-salified forms of test item constituents due to limitations of the model.
(Q)SAR (ACD I-Lab 2.0) – The Acid Dissociation Constant (pKa) of the test item was initially predicted using Advanced Chemistry Development I-Lab Web Service (ACD I-Lab 2.0) as part of a previous submission. Subsequently this prediction has been disregarded due to major methodological deficiencies. Insufficient supporting information was reported for this prediction.
OECD 112 – Determination of the Acid Dissociation Constant (pKa) of the test item was deemed to be not experimentally determinable due to multiple overlapping dissociation constants.
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