Registration Dossier
Registration Dossier
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EC number: 210-483-1 | CAS number: 616-45-5
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Peer-reviewed database
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Principles of method if other than guideline:
- Experimental determination
- GLP compliance:
- not specified
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 14.7
- Temp.:
- 20 °C
- Conclusions:
- For the test substance a pKa value of 14.7 is reported.
- Executive summary:
For the test substance 2 -pyrrolidone a pKa value of 14.7 is reported.
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2020-04-01
- 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:
- 1. SOFTWARE
2. MODEL (incl. version number)
“SPARC Performs Automated Reasoning in Chemistry (ARChem's physicochemical calculator)”
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(NCC1)C1, see also section 'Test Material'
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to the attached QPRF
5. APPLICABILITY DOMAIN
please refer to the attached QMRF
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- See attached QPRF for reliability assessment. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: SPARC
- Model(s) used: pKa full speciation
- Model description: see field ''Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - Specific details on test material used for the study:
- O=C(NCC1)C1
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 12.73
- Temp.:
- 20 °C
- Remarks on result:
- other: QSAR calculation
- Conclusions:
- pKa value = 12.73
- Executive summary:
Using the SPARC calculator a pKa value of 12.73 was predicted.
Referenceopen allclose all
Description of key information
Dissociation constant (pKa): 14.7
Key value for chemical safety assessment
- pKa at 20°C:
- 14.7
Additional information
The value is reported by the peer-reviewed database HSDB.
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.
