Registration Dossier

Diss Factsheets

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:
2012
Report date:
2012

Materials and methods

Principles of method if other than guideline:
Calculation of pKa using SPARC v4.6
GLP compliance:
no

Test material

Constituent 1
Reference substance name:
4-chlorobutyric acid
EC Number:
210-977-7
EC Name:
4-chlorobutyric acid
Cas Number:
627-00-9
IUPAC Name:
4-chlorobutanoic acid
Details on test material:
- Smiles notation (if other than submission substance): O=C(O)CCCCl

Results and discussion

Dissociation constant
No.:
#1
pKa:
4.35
Temp.:
25 °C
Remarks on result:
other: macroscopic pKa

Any other information on results incl. tables

Two species:

1: O=C(O)CCCCl

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

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

Applicant's summary and conclusion