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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 279-420-3 | CAS number: 80206-82-2
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: QSAR method cited as reliable in the REACH guidance
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR model
- Principles of method if other than guideline:
- Structure-based QSAR property prediction by means of linear free energy relationships and molecular orbital properties.
- GLP compliance:
- no
- Remarks:
- not applicable. QSAR model
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- > 15
- Temp.:
- 20 °C
- Conclusions:
- A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable
- Executive summary:
- A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable.
Reference
The value of pKa indicates that in the range of pH usually considered relevant to the human body and environment, i.e. pH 2-9, the substance will be non-ionised.
Description of key information
A dissociation constant value of >15 was obtained using an accepted calculation method. The result is considered to be reliable.
Key value for chemical safety assessment
- pKa at 20°C:
- 15
Additional information
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.
