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Physical & Chemical properties

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:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction: This value is derived using an accepted calculation method
Qualifier:
according to
Guideline:
other: QSAR model
Principles of method if other than guideline:
Structure-based QSAR property prediction by means of linear free energy relationships and molecular orbital properties.
GLP compliance:
no
Remarks:
not applicable. QSAR model
Dissociating properties:
yes
No.:
#1
pKa:
> 8.5
Temp.:
20 °C

A dissociation constant value of >8.5 was obtained using an accepted calculation method. The result is considered to be reliable.
Conclusions:
A dissociation constant value of >8.5 was obtained using an accepted calculation method. The result is considered to be reliable
Executive summary:

A dissociation constant value of >8.5 was obtained using an accepted calculation method. The result is considered to be reliable.

Description of key information

A dissociation constant value of >8.5 was obtained using an accepted calculation method. The result is considered to be reliable

Key value for chemical safety assessment

pKa at 20°C:
8.5

Additional information