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Dissociation constant

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Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v4.5, chemical reactivity models for estimation of ionisation pKa in water.
GLP compliance:
no
Dissociating properties:
no

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

No dissociation could be determined within the range pH = -0.2 - 14.

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v4.5, chemical reactivity models for estimation of ionisation pKa in water.
GLP compliance:
no
Dissociating properties:
no

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

No dissociation could be determined within the range pH = -0.2 - 14.

Description of key information

No dissociation

Key value for chemical safety assessment

Additional information

The dissociation constant of the substance fatty acids, C5-10 (linear and branched), tetraesters with pentaerythritol (CAS 68424 -31 -7) was determined by QSAR calculations with SPARC (v4.5) for the two exemplary components covering both ends of the substance specification. No dissociation could be determined within the range pH = -0.2 -14.