Registration Dossier
Registration Dossier
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EC number: - | CAS number: -
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 18 Sep 2017 - 08 Jan 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The test item is a UVCB and the experimental determination of the dissociation constants (e.g. Titration method, Spectrophotometric method) was, therefore, not possible. The calculation method was applied.
- GLP compliance:
- yes
Test material
- Test material form:
- liquid
- Details on test material:
- - Physical appearance: pale yellow liquid
- Storage conditions: at room temperature
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 1.8
- Temp.:
- 20 °C
- Remarks on result:
- other: acidic group
- No.:
- #2
- pKa:
- 14.7
- Temp.:
- 20 °C
- Remarks on result:
- other: acidic group
- No.:
- #3
- pKa:
- 0.8
- Temp.:
- 20 °C
- Remarks on result:
- other: acidic group
Any other information on results incl. tables
The pKa values for three acidic groups in the molecular structure of the substance were calculated to be 1.8, 14.7, and 0.8 using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International, USA).
Peak nr.[1] |
Content (%)[1] |
Acidic |
|
Basic |
|
1 |
1.63 |
XYPSSH |
|
pKa1.8 |
none |
3 |
3.62 |
RRCHOH |
|
pKa14.7 |
none |
6[2]
|
3.62
|
XYPSOH
|
|
pKa0.8
|
none
|
[1]According to the Analytical report in Appendix 2. (See background material)
[2]The chemical structures of peak nr 12 (5.36%) and peak nr. 18 (5.21%) were comparable to peak nr 6 and similar calculation results are expected.
Applicant's summary and conclusion
- Conclusions:
- The pKa values for three acidic groups in the molecular structure of X-19657 were calculated to be 1.8, 14.7, and 0.8 using the Perrin calculation method.
- Executive summary:
The test item is a UVCB and the experimental determination of the dissociation constants (e.g. Titration method, Spectrophotometric method) was, therefore, not possible. The Perrin calculation method was applied.
The pKa values for three acidic groups in the test item were calculated to be 1.8, 14.7, and 0.8.
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