Registration Dossier

Administrative data

Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report Date:
2017

Materials and methods

Principles of method if other than guideline:
The dissociation constant was calculated using the following software: ACD/Labs online service
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid
Details on test material:
structure used for calculation

Results and discussion

Dissociating properties:
no
Dissociation constantopen allclose all
No.:
#1
pKa:
14.6
Temp.:
25 °C
Remarks on result:
other: strongest pKa (Acid)
No.:
#2
pKa:
3.2
Temp.:
25 °C
Remarks on result:
other: Strongest pKa (Base)

Applicant's summary and conclusion

Conclusions:
The pKa values for the substance are: Strongest pKA (Acid): 14.6 +-0.5; strongest pKa (Base) 3.2 +-0.8
Executive summary:

The pKa for the substance was calculated from the molecular structure with I-Lab 2.0 (ACD/Lab) and was found as follows:

Strongest pKA (Acid): 14.6 +-0.5; strongest pKa (Base) 3.2 +-0.8