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EC number: 434-430-9 | CAS number: -
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation of the dissociation constants was made by relevant computer-based estimation software.
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Estimation of the dissociation constants was made by relevant computer-based estimation software.
- Dissociating properties:
- no
- Remarks:
- At neutral pH >90% of the test substance is in a non-ionised form.
- No.:
- #1
- pKa:
- 16.3
- Remarks on result:
- other: Acidic group: RRCHOH
- No.:
- #2
- pKa:
- 16.9
- Remarks on result:
- other: Acidic group: RRCHOH
- No.:
- #3
- pKa:
- -0.12
- Remarks on result:
- other: Basic group: RCONHR
- No.:
- #4
- pKa:
- 0.48
- Remarks on result:
- other: Basic group: RCONHR
- Conclusions:
- From the structural formula of EA-3098, the pKa values for the basic groups were calculated to be 0.48 and -0.12 and the pKa values for the acidic groups were calculated to be 16.3 and 16.9.
At neutral pH, > 90% of the test substance is in a non-ionised form. - Executive summary:
Calculation of the dissociation constant (pKa)
From the structural formula of EA-3098, the following pKa values for acidic and basic groups in EA-3098 were calculated using the Perrin's calculation method (using computer estimation software: Software pKa: Pkalc version 5 (module in PALLAS version 3.0), an expert system for the calculation of pKa values).
Acidic groups:
RRCHOH: 16.3
RRCHOH: 16.9
Basic groups:
RCONHR: -0.12
RCONHR: 0.48
At neutral pH >90% of the test substance is in a non-ionised form.
Reference
Calculation of the dissociation constant (pKa)
From the structural formula of EA-3098, the following pKa values for acidic and basic groups in EA-3098 were calculated using the Perrin's calculation method.
Acidic groups:
RRCHOH: 16.3
RRCHOH: 16.9
Basic groups:
RCONHR: -0.12
RCONHR: 0.48
Based on these calculations, the aqueous phase used during the HPLC method (see partition coefficient study) was not buffered. At neutral pH >90% of the test substance is in a non-ionised form.
Description of key information
From the structural formula of EA-3098, the pKa values for the basic groups were calculated to be 0.48 and -0.12 and the pKa values for the acidic groups were calculated to be 16.3 and 16.9.
At neutral pH, > 90% of the test substance is in a non-ionised form.
Key value for chemical safety assessment
Additional information
From the structural formula of EA-3098, the following pKa values for acidic and basic groups in EA-3098 were calculated using the Perrin's calculation method (using computer estimation software:Software pKa: Pkalc version 5 (module in PALLAS version 3.0), an expert system for the calculation of pKa values).
Acidic groups:
RRCHOH: 16.3
RRCHOH: 16.9
Basic groups:
RCONHR: -0.12
RCONHR: 0.48
At neutral pH >90% of the test substance is in a non-ionised form.
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