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Physical & Chemical properties

Dissociation constant

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Administrative data

Endpoint:
dissociation constant
Type of information:
migrated information: read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method

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:
- Smiles notation (if other than submission substance): O=C(O)CCCC

Results and discussion

Dissociation constant
No.:
#1
pKa:
4.75
Temp.:
25 °C
Remarks on result:
other: macroscopic pKa

Any other information on results incl. tables

Two species:

1: O=C(O)CCCC

2: O=C([O-1])CCCC

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