Registration Dossier
Registration Dossier
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EC number: 939-485-7 | CAS number: 218141-16-3
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:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction based on a publicly available software package.
- Guideline:
- other: REACH guidance on QSARs R.6,May/June 2008
- Principles of method if other than guideline:
- general method for pKa
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- ca. 9.87
- Temp.:
- 25 °C
- Remarks on result:
- other: pKa for the amine
- Conclusions:
- pKa value are predicted to 9.87. This at a temperature of 25 °C.
- Executive summary:
pKa value are predicted to 9.87. This at a temperature of 25 °C.
Reference
The calculation has been run by SPARK On-line calculator :
Current implementations (selected references):
Major reference:Hilal, Said, S. W. Karickhoff and L. A. Carreira,
"A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of
More Than 4300 Ionization pKa's," Quant. Struc. Act. Rel., 14, 348 1995.
Description of key information
pKa value are predicted to 9.87. This at a temperature of 25 °C.
Key value for chemical safety assessment
- pKa at 20°C:
- 9.87
Additional information
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