Registration Dossier

Administrative data

Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key 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:
2015
Report Date:
2015

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
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): Acetic acid, cyano-, 2-ethylhexyl ester

Results and discussion

Dissociating properties:
yes
Dissociation constant
pKa:
10.5
Temp.:
25 °C
Remarks on result:
other: macroscopic pKa

Any other information on results incl. tables

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. For details see section 'Overall remarks. attachments - attached background material'.

 

Applicant's summary and conclusion