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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:
supporting study
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 v4.6
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Smiles notation (if other than submission substance): O=C(O)CC(C)C

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)CC(C)C

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

The macroscopic pKa estimates were generated from the crossing of the charge curves.

Applicant's summary and conclusion