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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)
Adequacy of study:
key study
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
According to the Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.7a: Endpoint specific guidance, Version 6.0, July 2017, testing may be omitted if no significant dissociation at environmental relevant pH was calculated by a QSAR method.
Therefore the pKa and pKb values were calculated with the computer software MarvinSketch, version 6.1.0.
Qualifier:
no guideline available
Principles of method if other than guideline:
- Software tool(s) used including version: MarvinSketch, https://chemaxon.com/products/marvin
- Model(s) used: Calculation of partial charge of atoms in the molecule.
- Model description: The method is based mainly on empirically calculated partial charges. See model description at:
"Prediction of dissociation constant using microconstants", J. Szegezdi and F. Csizmadia, 27th ACS National Meeting, Anaheim, California, March 28-April 1, 2004.
GLP compliance:
no
Dissociating properties:
no
No.:
#1
pKa:
12.41
Temp.:
20 °C
Conclusions:
According to the microspecies distribution presented above, as estimated with the software program Marvin Sketch, no relevant dissociation of the substance to be registered is expected at environmental relevant pH values.
The pKa was estimated as 12.31.
Executive summary:

According to the microspecies distribution presented above, as estimated with the software program Marvin Sketch, no relevant dissociation of the substance to be registered is expected at environmental relevant pH values.

The pKa was estimated as 12.31.

Description of key information

According to the microspecies distribution, as estimated with the software program Marvin Sketch, no relevant dissociation of the substance to be registered is expected at environmental relevant pH values.

The pKa was estimated as 12.31.

Key value for chemical safety assessment

pKa at 20°C:
12.31

Additional information