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Physical & Chemical properties

Dissociation constant

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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.

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.