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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
Study period:
06 Sep 2017
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.
Reference:
Composition 0
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
Test material information:
Composition 1
Specific details on test material used for the study:
SMILES code: CC1=C(CCOP([O-])(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N
Dissociating properties:
yes
No.:
#1
pKa:
0.95
Temp.:
25 °C
Remarks on result:
other: SPARC v4.6
No.:
#2
pKa:
4.78
Temp.:
25 °C
Remarks on result:
other: SPARC v4.6
No.:
#3
pKa:
6.25
Temp.:
25 °C
Remarks on result:
other: SPARC v4.6

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

Description of key information

pKa = 0.95 at 25°C

pKa = 4.78 at 25 °C

pKa = 6.25 at 25 °C

(QSAR, SPARC v4.6)

Key value for chemical safety assessment

Additional information