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EC number: 620-056-5 | CAS number: 874195-61-6
- 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:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 25 Oct - 25 Nov 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 112 (Dissociation Constants in Water)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7370 (Dissociation constants in water)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Hess. Ministerium für Umwelt, Energie, Landwirtschaft und Verbraucherschutz, Mainzer Straße 80, D-65189 Wiesbaden
- Dissociating properties:
- no
- Remarks:
- No dissociation constant (pKa) was found in aqueous solution of AE1887196 in the pH range of 1.1 < pH < 10.4. This finding corresponds to the result that the test item shows no acidic nor basic properties in the range of approximately 1 < pKa < 10.5.
Reference
HPLC/MS/MS Result
At pH values above pH 10.5 a chemical degradation of AE 1887196 took place. Under basic conditions AE 1887196 loses one methoxy group from the triazine ring system, being replaced with a hydroxyl group.
Dissociation Constant of the Degradation Product BCS-CR18217
The dissociation constant of the degradation product BCS-CR18217 was determined using the spectrophotometric method (three individual experiments A, B and C).
Details of a representative experiment (Experiment A) are given in Table 3:
Table 3 – Experiment A (pKa of the degradation product BCS-CR18217)
Exp. |
Volume and concentation of added HCl |
Volume and concentation of added NaOH |
Resulted pH value |
Absorption [263 nm] |
pKa |
A3 (dI) |
- |
10 mL – 1 mol/L |
13.01 |
0.105 |
1) |
A4 |
- |
5 mL – 1 mol/L |
12.75 |
0.112 |
11.87 |
A5 |
- |
2 mL – 1 mol/L |
12.37 |
0.123 |
12.00 |
A6 |
- |
1 mL – 1 mol/L |
12.07 |
0.131 |
11.95 |
A7 |
- |
0.5 mL – 1 mol/L |
11.73 |
0.145 |
12.03 |
A8 |
- |
0.3 mL – 1 mol/L |
11.51 |
0.153 |
12.11 |
A9 |
- |
0.2 mL – 1 mol/L |
11.34 |
0.158 |
12.22 |
A10 (dM) |
- |
0.1 mL – 1 mol/L |
11.05 |
0.165 |
2) |
|
|
|
|
Mean of A4 – A9 |
12.03 +/- 0.12 |
1)Dissociated
form dI= absorption of the ionized form
2)Undissociated form dM= absorption of the
unionized form
The pKa value for each determination was calculated as the average of individual values for which the dissociated portion laid between 10% and 90%. Data points for which the dissociated portion was outside this range were not used to calculate the final result.
To calculate the percentage of the ionized test item and the usable pH range the following equations were used:
pH range = pKamean± log 9
pH range = 12.03 ± 0.95 → pH 11.08 to pH 12.98
Applying this pH range (i.e. experiments A4 to A9) the mean pKa-value is resulting in pKa = 12.03.
The mean value of the results of the three experiments (pKa 12.03 / 11.92 and 11.88) for the determination of the dissociation constant of the degradation product BCS-CR18217 was found to be pKa = 11.9
Final Results
The dissociation constant of AE 1887196 was examined using the spectro-photometric method based on the OECD-Guideline 112 and the EPA Product Properties Test Guideline OPPTS 830.7370.
UV/VIS spectra of the test item were recorded at pH 1.09, pH 6.75 and pH 10.37 at room temperature (mean temperature 22 °C).
The UV/VIS spectra were almost congruent, taking the UV absorption of aqueous sodium hydroxide and hydrochloric acid into account. No relevant difference was found between the UV/VIS absorption at the examined pH values.
No dissociation constant (pKa) was found in aqueous solution of AE 1887196 in the pH range of 1.1 < pH < 10.4.
This finding corresponds to the result that AE 1887196 shows no acidic or basic properties in the range of approximately 1 < pKa < 10.5.
Note:
At pH values above pH 10.5 a chemical degradation of AE 1887196 takes place. Under basic conditions (addition of sodium hydroxide solution) AE 1887196 loses one methoxy group from the triazine ring system, being replaced with a hydroxyl group. The degradation reaction was verified by HPLC/MS and HPLC/MS/MS experiments using neutral and alkaline solutions of AE 1887196.
The dissociation constant of the resulting hydroxy compound (= BCS-CR18217) was determined using the spectrophotometric method (pKa = 11.9).
Description of key information
No dissociation constant (pKa) in aqueous solution of test item in the pH range of 1.1 < pH < 10.4. (spectrophotometric method, OECD 112).
Key value for chemical safety assessment
Additional information
At pH values above 10.5 a chemical degradation of the test item takes place. Under basic conditions (addition of NaOH solution) the test item loses on methoxy group from the traizine ring system, being replaced by a hydroxy group. The dissociation constant of the resulting hydroxy compound was determined using the spectrophotometric method to be pKa = 11.9
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