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Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method: SPARC online calculator
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: estimated by calculation
Principles of method if other than guideline:
Calculation based on SPARC online calculator http://ibmlc2.chem.uga.edu/sparc/, University of Georgia, USA.
GLP compliance:
no
Remarks:
calculation
Dissociating properties:
yes
No.:
#1
pKa:
5.8
Temp.:
20 °C
Remarks on result:
other: Dissociation from N+ to N.
No.:
#2
pKa:
15.45
Temp.:
20 °C
Remarks on result:
other: Dissociaton from O to O-.

The Dissociation constant (pKa) was calculated for the C13 specification of Atmer 163: 5.81 (N+ to N) - 15.45 (O to O-) at 20 °C.

The Dissociation constant (pKa) was calculated for the C15 specification of Atmer 163: 5.80 (N+ to N) - 15.45 (O to O-) at 20 °C.

Description of key information

pKa 1: 5.8 at 20 °C
pKa 2: 15.45 at 20 °C
(SPARC calculation, 2010)

Key value for chemical safety assessment

Additional information