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Physical & Chemical properties

Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
SPARC chemical reactivity models (QSAR model) follows the principles outlined by OECD and is therefore considered valid.
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v 4.6, chemical reactivity models for estimation of ionisation pKa in water (University of Georgia, http://archemcalc.com/sparc/).
GLP compliance:
no
Dissociating properties:
no

No dissociation could be determined within the range pH = -0.2 - 14. For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

 

Conclusions:
No dissociation could be determined within the range pH = -0.2 - 14
Executive summary:

A QSAR assessment was conducted on the 3-[(2-ethylhexanoyl)oxy]-2,2-dimethylpropyl 2-ethylheptanoate CAS: 28510-23-8 to determine its dissociateion constance. The assessment was done so using SPARC chemical reactivity models, which follows the principles detailed by the OECD and is considered valid. No dissociation could be determined within the range pH = -0.2 - 14.

Description of key information

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

Key value for chemical safety assessment

Additional information

The dissociation constant of the substance NPG di-2-ethylhexanoate (CAS 28510-23-8) was determined by QSAR calculation with SPARC (v4.6). No dissociation could be determined within the range pH = -0.2 - 14.