Registration Dossier

Administrative data

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.

Data source

Reference
Title:
ARChem SPARC v4.6
Year:
2011
Bibliographic source:
pKa model

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- 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

Constituent 1
Chemical structure
Reference substance name:
N-[2-[(4-amino-m-tolyl)ethylamino]ethyl]methanesulphonamide
EC Number:
202-124-2
EC Name:
N-[2-[(4-amino-m-tolyl)ethylamino]ethyl]methanesulphonamide
Cas Number:
92-09-1
Molecular formula:
C12H21N3O2S
IUPAC Name:
N-{2-[(4-amino-3-methylphenyl)(ethyl)amino]ethyl}methanesulfonamide

Results and discussion

Dissociating properties:
yes
Dissociation constantopen allclose all
No.:
#1
pKa:
2.86
Temp.:
25 °C
No.:
#2
pKa:
5.63
Temp.:
25 °C
No.:
#3
pKa:
11.69
Temp.:
25 °C

Any other information on results incl. tables

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

Applicant's summary and conclusion