N-[2-[(4-amino-m-tolyl)ethylamino]ethyl]methanesulphonamide

Dissociation constant

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

Test material information

Constituent 1

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 constant

Dissociation constant 1

No.:

#1

pKa:

2.86

Temp.:

25 °C

Dissociation constant 2

No.:

#2

pKa:

5.63

Temp.:

25 °C

Dissociation constant 3

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".