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EC number: 214-244-2 | CAS number: 1117-31-3
Dissociation constant
Administrative data
Link to relevant study record(s)
- 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
Reference
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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