Registration Dossier
Registration Dossier
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EC number: 446-640-8 | CAS number: -
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 19 July 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: EC A.25 (Dissociation Constants in Water)
- Version / remarks:
- 2017
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 112 (Dissociation Constants in Water)
- Version / remarks:
- 1981
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7370 (Dissociation constants in water)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes
Test material
- Test material form:
- solid: particulate/powder
- Details on test material:
- white powder
Constituent 1
- Specific details on test material used for the study:
- Water solubility: 574 g/L at 20°C
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- No.:
- #1
- pKa:
- 1.66
- Temp.:
- 20 °C
- Remarks on result:
- other: calculated from structure
Any other information on results incl. tables
When using the titration method, a pKa value for the test item could not be determined due to lack of indication for an equivalence point. No pKa values could be determined from the titration curves obtained. The result of the Perrin calculation method was therefore reported as dissociation constant of the substance.
Applicant's summary and conclusion
- Conclusions:
- The substance has a pKa value of 1.66.
- Executive summary:
Using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International, USA) a pKa of 1.66 was calculated for the basic group in the structure of the substance. There are no acidic groups in the structure. Performance of the titration method (EC A.25, OECD 112, OPPTS 830.7370) did not result in an experimentally determined pKa valuedue to lack of indication for an equivalence point. The calculated pKa value of 1.66 was therefore reported as dissociation constant of the substance.
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