Registration Dossier

Physical & Chemical properties

Dissociation constant

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
calculated by chemicalize
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Principles of method if other than guideline:
Calculation according to

Prediction of dissociation constant using microconstants, J. Szegezdi and F. Csizmadia, 27th ACS National Meeting, Anaheim, California, March 28-April 1, 2004
A method for calculating the pKa values of small and large molecules, J. Szegezdi and F. Csizmadia, American Chemical Society Spring meeting, March 25-29th, 2007
Clark, F. H.; Cahoon, N. M., J. Pharm. Sci., 1987, 76, 8, 611-620
Dixon, S. L.; Jurs, P. C., J. Comp. Chem., 1993, 14, 12, 1460-1467; doi
Csizmadia, F.; Tsantili-Kakoulidou, A.; Panderi, I.; Darvas, F., J. Pharm. Sci., 1997, 86, 7, 865-871; doi
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
-3.02
Remarks on result:
other: Strongest acidic pKa
No.:
#2
pKa:
0.13
Remarks on result:
other: Strongest basic pKa

Description of key information

Strongest acidic pKa -3.02

Strongest basic pKa 0.13

Key value for chemical safety assessment

pKa at 20°C:
-3.02

Additional information