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
Study period:
November 14, 2001
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Perrin's calculation method was applied on the structural formulas of the 2 constituents of the substance.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2001
Report Date:
2001

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
Perrin's calculation method was applied on the structural formulas of the 2 constituents of the substance.
GLP compliance:
yes

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): KY-ET
- Appearance: white powder
- Storage condition of test material: at room temperature in the dark

Results and discussion

Dissociating properties:
no

Any other information on results incl. tables

The calculated pKa values (identical for both constituents of the substance):

pKa Acidic groups

pKa Basic groups

(AR)NHCOR

17.32

(AR)NHCOR

-0.58

(AR)NHCOR

17.92

(AR)NHCOR

-1.18

 

 

(AR)NHCOR

-1.53

 

 

(AR)NHCOR

-3.27

 

Applicant's summary and conclusion

Conclusions:
It is not possible to determine pKa's experimentally for the substance due to its very low water solubility. Therefore Perrin's calculation method was applied on the structural formulas of the 2 constituents of the substance, according to OECD 112 (1981) and according to GLP principles. Based on the performed calculations, it was concluded that the constituents of the substance do not have pKa values in the environmentally relevant pH range of 4 to 10.