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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:
2002
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
The pKa was calculated with the computer programm ACD/pKa DB, Advanced Chemistry Development Inc., Toronto, Canada.
GLP compliance:
no
Dissociating properties:
no

The chemical structure of the substance does not show any groups, which can be protonated or deprotonated and with the computer program ACD/pKa DB a pKa value could not be calculated.

Therefore the test substance can be considered as a neutral molecule in the pH range 2 -10, which is of relevance for biological systems.

Conclusions:
The chemical structure of the substance does not show any groups, which can be protonated or deprotonated in the biologically relevant range of pH2 to pH10. Therefore, the substance can be considered as a neutral molecule in this pH range.
Executive summary:

The chemical structure of the substance does not show any groups, which can be protonated or deprotonated and with the computer program ACD/pKa DB a pKa value could not be calculated.

Therefore the test substance can be considered as a neutral molecule in the pH range 2 -10, which is of relevance for biological systems.

Description of key information

The chemical structure of the substance does not show any groups, which can be protonated or deprotonated in the biologically relevant range of pH2 to pH10. Therefore, the substance can be considered as a neutral molecule in this pH range.

Key value for chemical safety assessment

Additional information

With the computer program ACD/pKa DB a pKa value could not be calculated due to the chemical structure.