Registration Dossier

Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
other information
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
SPARC On-Line Calculator (http://archemcalc.com/sparc-web/calc)

2. MODEL (incl. version number)
SPARC On-Line Calculator

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the dissociation constant for ionization in water (pKa); information on the dissociation constant are required for substances manufactured or supplied in quantities of 100 t/y or more (see also attached QMRF).
- See attached QPRF for reliability assessment.

Data source

Referenceopen allclose all

Reference Type:
other: SPARC calculation
Title:
Unnamed
Year:
2018
Report Date:
2018
Reference Type:
publication
Title:
Estimation of Chemical Reactivity Parameters and Physical Properties of Organic Molecules Using SPARC (Book Chapter)
Author:
L. A. Carreira, S. Hilal and S. W. Karickhoff
Year:
1994
Bibliographic source:
Theoretical and Computational Chemistry, Quantitative Treatment of Solute/Solvent Interactions, Eds. P. Politzer and J. S. Murray, Elsevier Publishers
Reference Type:
publication
Title:
A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of more than 4300 Ionization pKa's
Author:
S. Hilal, S. W. Karickhoff and L. A. Carreira
Year:
1995
Bibliographic source:
Quant. Struc. Act. Rel., 14, 348
Reference Type:
grey literature
Title:
Unnamed
Year:
2003
Report Date:
2003

Materials and methods

Principles of method if other than guideline:
Calculation of the macroscopic pKa using SPARC On-Line Calculator (http://archemcalc.com/sparc-web/calc)
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): 1,1'-(methylimino)dipropan-2-ol

Results and discussion

Dissociating properties:
yes
Dissosciation constant
No.:
#1
pKa:
8.71
Temp.:
25 °C
Remarks on result:
other: macroscopic pKa for transition from uncharged to charged species. Further details on the result can be found under "Any other information on results incl. tables"
Remarks:
The substance is within the applicability domain of the model.

Any other information on results incl. tables

Species 1: OC(C)CN(C)CC(O)C

Species 2: OC(C)C[N+1](C)CC(O)C

SPARC has estimated 2 species for the present compound. Under environmental conditions (pH 4 to 9) the distribution of the single species is as follows:

 

fraction [%]

pH 4

pH 7

pH 9

Species 1

0

1.9

66.3

Species 2

100

98.1

33.7

(for details see attached QPRF)

Applicant's summary and conclusion