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Physical & Chemical properties

Dissociation constant

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Reference
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:
1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
pKa

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation based on SPARC version v4.6, "Properties" calculation type

- Software tool(s) used including version: SPARC v4.6
- Model(s) used: pKa
SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'.
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
0.06
Temp.:
25 °C
No.:
#2
pKa:
3.76
Temp.:
25 °C
No.:
#3
pKa:
13.9
Temp.:
25 °C

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

The complete results can be found in the "Attached full study report".

Remarks on structure: The SPARC software does not consider Cis–trans isomerism and remove this information already while importing the SMILES string.

Description of key information

pKa at 25 °C (QSAR: SPARC v4.6): pKa1 = 0.06; pKa2 = 3.76; pKa3 = 13.9

Key value for chemical safety assessment

Additional information