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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Link to relevant study record(s)

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.