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Physical & Chemical properties

Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
supporting study
Study period:
n.a.
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted model calculation
Reference:
Composition 1
Qualifier:
no guideline available
Principles of method if other than guideline:
pKa values are calculated from the molecular structure at different pH values.
Details can be found under ACE acidity and basicity calculator
http://aceorganic.pearsoncmg.com/epoch-plugin/public/welcome.html
GLP compliance:
no
Test material information:
Composition 1
Dissociating properties:
yes
No.:
#1
pKa:
ca. 10.57
Remarks on result:
other: calculated for pKa1.
No.:
#2
pKa:
ca. 11.17
Remarks on result:
other: pKa2 estimated by model calculation
Conclusions:
The calculated pKa values for the two NH-groups of 10.57 and 11.17 and the respective curves at different pH-values indicate that both N-atoms are protonated at physiological and environmental pH-levels between 5 and 8.6.
Executive summary:

The calculated pKa values for the two NH-groups of 10.57 and 11.17 and the respective curves at different pH-values indicate that both N-atoms are protonated at physiological and environmental pH-levels between 5 and 8.6.

Description of key information

The calculated  pKa values for the two NH-groups of 10.57 and 11.17 and the respective curves at different pH-values indicate that both N-atoms are protonated at physiological and environmental pH-levels between 5 and 8.6.

Key value for chemical safety assessment

Additional information