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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:
QSAR prediction
Principles of method if other than guideline:
Calculation with use of SPARC pKa online calculator v 4.5, chemical reactivity models for estimation of ionisation pKa in water.
GLP compliance:
no
Dissociating properties:
no

For detailed describtion 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 1,3-butylene diacetate (CAS 1117-31-3) was determined by QSAR calculation with SPARC (v4.5). No dissociation could be determined within the range pH = -0.2 - 14.

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