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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Dissociation constant

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dissociation constant
Type of information:
Adequacy of study:
key study
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
according to guideline
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: SPARC v4.5
- Model(s) used: pKa
SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'.
GLP compliance:
Dissociating properties:

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

no disscociation

Key value for chemical safety assessment

Additional information

The dissociation constant of the substance isodecyl pivalate (CAS 60209-82-7) was determined by QSAR calculation with SPARC (v4.5). No dissociation could be determined within the range pH = -0.2 - 14.