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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:
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: QSAR method cited as reliable in the REACH guidance
Qualifier:
according to guideline
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:
> 15
Temp.:
20 °C

The value of pKa indicates that in the range of pH usually considered relevant to the human body and environment, i.e. pH 2-9, the substance will be non-ionised.

Conclusions:
A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable
Executive summary:

A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable.

Description of key information

A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable.

Key value for chemical safety assessment

pKa at 20°C:
15

Additional information

A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable.