Registration Dossier

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:
2011
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
Name:
Unnamed
Type:
Constituent
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

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