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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Dissociation constant

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Administrative data

Link to relevant study record(s)

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
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.
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
Dissociating properties:
yes
No.:
#1
pKa:
12.76
Temp.:
25 °C
Remarks on result:
other: macroscopic pKa for transition from species 1 to species 2. Further details on the result can be found under "Any other information on results incl. tables"

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

[N+]=C(N(C)C)N(C)C

0

0

0

Species 2

N=C(N(C)C)N(C)C

100

100

100

(for details see attached QPRF)

Description of key information

12,76 pKa at 25°C

Key value for chemical safety assessment

Additional information