Registration Dossier
Registration Dossier
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EC number: 947-794-3 | CAS number: -
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Justification for type of information:
- QSAR prediction
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
- Principles of method if other than guideline:
- Calculation with use of SPARC pKa online calculator v 4.6, chemical reactivity models for estimation of ionisation pKa in water.
- GLP compliance:
- no
Test material
- Reference substance name:
- 4-(1-{3,5-Bis[(dimethylamino)methyl]-4-hydroxyphenyl}-1-methylethyl)-2,6-bis[(dimethylamino)methyl]phenol
- Molecular formula:
- C27H44N4O2
- IUPAC Name:
- 4-(1-{3,5-Bis[(dimethylamino)methyl]-4-hydroxyphenyl}-1-methylethyl)-2,6-bis[(dimethylamino)methyl]phenol
- Test material form:
- other: not applicable for in silico study
- Details on test material:
- In silico test material
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 8
- Temp.:
- 25 °C
- No.:
- #2
- pKa:
- 8.72
- Temp.:
- 25 °C
- No.:
- #3
- pKa:
- 10.4
- Temp.:
- 25 °C
- No.:
- #4
- pKa:
- 11.02
- Temp.:
- 25 °C
- No.:
- #5
- pKa:
- 11.82
- Temp.:
- 25 °C
- No.:
- #6
- pKa:
- 12.44
- Temp.:
- 25 °C
Applicant's summary and conclusion
- Executive summary:
The dissociation constant of 4-(1-{3,5-Bis[(dimethylamino)methyl]-4-hydroxyphenyl}-1-methylethyl)-2,6-bis[(dimethylamino)methyl]phenol (constituent 1 of the registration substance) were calculated by SPARC v 4.6. at 25 °C: pKa 1 = 8.0; pKa 2 = 8.72; pKa 3 = 10.4; pKa 4 =11.02 ; pKa 5 = 11.82; pKa 6 = 12.44
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