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Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline followed
Principles of method if other than guideline:
The acid dissociation constants (pKa) of DMBPC were estimated using the SPARC Performs Automated Reasoning in Chemistry (SPARC) program, October 2011 release w4.6.1691-s4.6.1687.
GLP compliance:
no
Remarks:
not required for physicochemical studies
Dissociating properties:
yes
No.:
#1
pKa:
ca. 10.5
Temp.:
25 °C
Remarks on result:
other: First ionisable -OH hydrogen
No.:
#2
pKa:
ca. 10.7
Temp.:
25 °C
Remarks on result:
other: Second ionisable -OH hydrogen
Conclusions:
Using the SPARC online program, the acid dissociation constants (pKa) of the substance were estimated to be ca. 10.5 (pKa 1) and ca. 10.7 (pKa 2).
Executive summary:

The acid dissociation constants (pKa) of the substance were estimated using the SPARC Performs Automated Reasoning in Chemistry (SPARC) program, October 2011 release w4.6.1691-s4.6.1687.

The substance contains two ionisable hydroxyl groups. The acid dissociation constants (pKa) of the substance were estimated to be ca. 10.5 (pKa 1) and ca. 10.7 (pKa 2).

Description of key information

SPARC estimates pKa values of ca. 10.5 and ca. 10.7 at 25 °C for the first and second ionisable hydrogen atoms.

Key value for chemical safety assessment

pKa at 20°C:
10.5

Additional information

The acid dissociation constants (pKa) of the substance were estimated using the SPARC Performs Automated Reasoning in Chemistry (SPARC) program, October 2011 release w4.6.1691-s4.6.1687.

The substance contains two ionisable hydroxyl groups. The acid dissociation constants (pKa) of the substance were estimated to be ca. 10.5 (pKa 1) and ca. 10.7 (pKa 2).