Registration Dossier
Registration Dossier
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EC number: 219-110-7 | CAS number: 2362-14-3
Dissociation constant
Administrative data
Link to relevant study record(s)
- 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).
Reference
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).
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