Registration Dossier
Registration Dossier
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EC number: 634-657-5 | CAS number: 65962-45-0
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: SPARC calculation
- Title:
- Unnamed
- Year:
- 2 011
- Report date:
- 2011
Materials and methods
- Principles of method if other than guideline:
- Calculation of pKa using SPARC v4.5
- GLP compliance:
- no
Test material
- Reference substance name:
- 4-[(4-amino-3,5-dimethylcyclohexyl)methyl]-2,6-dimethylcyclohexan-1-amine
- EC Number:
- 634-657-5
- Cas Number:
- 65962-45-0
- Molecular formula:
- C17H34N2
- IUPAC Name:
- 4-[(4-amino-3,5-dimethylcyclohexyl)methyl]-2,6-dimethylcyclohexan-1-amine
- Details on test material:
- - Name of test material (as cited in study report): entered as SMILES: C1(C)C(N)C(C)CC(CC2CC(C)C(N)C(C)C2)C1
Constituent 1
Results and discussion
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 9.98
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa for transition from species 3 (max. fraction = 1.00) to species 2 (max. fraction = 0.52)
- No.:
- #2
- pKa:
- 10.68
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa for transition from species 2 (max. fraction = 0.52) to species 1 (max. fraction = 1.00)
Any other information on results incl. tables
Species:
1: C1(C)C(N)C(C)CC(CC2CC(C)C(N)C(C)C2)C1
2: C1(C)C([N+1])C(C)CC(CC2CC(C)C(N)C(C)C2)C1
3: C1(C)C([N+1])C(C)CC(CC2CC(C)C([N+1])C(C)C2)C1
The macroscopic pKa estimates were generated from the crossing of the charge curves. All species curves of the same charge were summed and the crossing of these curves was taken as an estimate of the macroscopic pKa's.
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
