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Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
Not specified
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
Qualifier:
no guideline followed
Principles of method if other than guideline:
The dissociation constant (pKa) of ethyl 4-(dimethylamino)benzoate was estimated using the pKalc function of the PALLAS estimation software program (CompuDrug, version 3.6.2.1).
GLP compliance:
no
Remarks:
No laboratory work was performed in this study. GLP is therefore not required.
Dissociating properties:
not determined
pKa:
2.72
Remarks on result:
other: PALLAS pKa prediction of basic group

The PALLAS pKa prediction demonstrates that the test material possesses a basic group pKa of 2.72.

Conclusions:
The PALLAS pKa prediction demonstrates that the test material possesses a basic group pKa of 2.72.
Executive summary:

The dissociation constant (pKa) of the test material was estimated using the pKalc function of the PALLAS estimation software program (CompuDrug, version 3.6.2.1).

The PALLAS pKa prediction demonstrates that the test material possesses a basic group pKa of 2.72.

Description of key information

The PALLAS pKa prediction demonstrates that the test material possesses a basic group pKa of 2.72.

Key value for chemical safety assessment

pKa at 20°C:
2.72

Additional information

The dissociation constant (pKa) of the test material was estimated using the pKalc function of the PALLAS estimation software program (CompuDrug, version 3.6.2.1).

The PALLAS pKa prediction demonstrates that the test material possesses a basic group pKa of 2.72.