Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 701-390-1 | CAS number: -
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- 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. 10.6
- Temp.:
- 25 °C
- No.:
- #2
- pKa:
- ca. 10.3
- Temp.:
- 25 °C
- No.:
- #3
- pKa:
- ca. 10.3
- Temp.:
- 25 °C
- No.:
- #4
- pKa:
- ca. 10.2
- Temp.:
- 25 °C
- Conclusions:
- pKa values are 10.6, 10.3, 10.3 and 10.2
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- ACD Tox Suit 2.95
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- ca. 11.7
- Temp.:
- 25 °C
- No.:
- #2
- pKa:
- ca. 10
- Temp.:
- 25 °C
- No.:
- #3
- pKa:
- ca. 8.9
- Temp.:
- 25 °C
- No.:
- #4
- pKa:
- ca. 7
- Temp.:
- 25 °C
- Conclusions:
- The pKa values are 11.7, 10.0. 8.9 and 7.0 according to predictions
Referenceopen allclose all
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
Predictions of the dissociation constant are made by SPARC and ACD Tox Suite 2.95. .
pKa values are 10.6, 10.3, 10.3 and 10.2 ( according to SPARC). pKa values are 11.7, 10.0, 8.9 and 7 (according to ACD Tox Suite 2.95). These values were compared to literature values of the corresponding diamine and are in the same range.(10.6 and 8.6).
Key value for chemical safety assessment
- pKa at 20°C:
- 10
Additional information
It is very hard to distinguish the different dissociations constants, pKa, in i.e titration ( OECD Guideline 112) because they will all enter in the same peak. Therefore a prediction was done by SPARC and ACD Tox Suite 2.95. These values were compared to literature values.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
