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Diss Factsheets

Physical & Chemical properties

Dissociation constant

Currently viewing:

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
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:
2019
Report date:
2019
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

Constituent 1
Chemical structure
Reference substance name:
N1,N3-bis(3-aminopropyl)-2-methyl-cyclohexane-1,3-diamine
Molecular formula:
C13H30N4
IUPAC Name:
N1,N3-bis(3-aminopropyl)-2-methyl-cyclohexane-1,3-diamine
Specific details on test material used for the study:
The calculation was performed for N1,N3-bis(3-aminopropyl)-2-methyl-cyclohexane-1,3-diamine (BI 858015), which is one of the representative compounds of the reaction mass of N1,N3-bis(3-aminopropyl)-2-methyl-cyclohexane-1,3-diamine and N1,N3-bis(3-aminopropyl)-4-methyl-cyclohexane-1,3-diamine (DAP-MCDA).

Results and discussion

Dissociating properties:
yes
Dissociation constantopen allclose all
No.:
#1
pKa:
5.82
Temp.:
25 °C
Remarks on result:
other: macroscopic pKa for transition from species 5 (max. fraction = 1.00) to species 6 (max. fraction = 0.86). Further details on the result can be found under "Any other information on results incl. tables"
No.:
#2
pKa:
8.04
Temp.:
25 °C
Remarks on result:
other: macroscopic pKa for transition from species 6 (max. fraction = 0.86) to species 7 (max. fraction = 0.47) and species 8 (max. fraction = 0.33). Further details on the result can be found under "Any other information on results incl. tables"
No.:
#3
pKa:
9.95
Temp.:
25 °C
Remarks on result:
other: macroscopic pKa for transition from species 7 (max. fraction = 0.47) and species 8 (max. fraction = 0.33) to species 2 (max. fraction = 0.29) and species 9 (max. fraction = 0.27).
Remarks:
Further details on the result can be found under "Any other information on results incl. tables"
No.:
#4
pKa:
10.76
Temp.:
25 °C
Remarks on result:
other: macroscopic pKa for transition from species 2 (max. fraction = 0.29) and species 9 (max. fraction = 0.27) to species 1 (max. fraction = 1.0). Further details on the result can be found under "Any other information on results incl. tables"

Any other information on results incl. tables

Table 1: SPARC has estimated 10 species for the present compound. Under environmental conditions (pH 4 to 9) the distribution of the single species is as follows:

Species

Fraction [%]: pH 4

Fraction [%]: pH 7

Fraction [%]: pH 9

#1

0

0

0.002

#2

0

0

0.047

#3

0

0.001

0.009

#4

0

0.009

0.001

#5

0.985

0.058

0

#6

0.015

0.861

0.088

#7

0

0.046

0.472

#8

0

0.033

0.334

#9

0

0

0.045

#10

0

0

0.003

(for details see attached QPRF)

Table 2: SMILES codes for the 10 species estimated by SPARC

Species

SMILES

#1

CC1C(NCCCN)CCCC1NCCCN

#2

NCCCNC1CCCC(NCCC[N+])C1(C)

#3

NCCCNC1CCCC([N+]CCC[N+])C1(C)

#4

NCCC[N+]C1CCCC([N+]CCC[N+])C1(C)

#5

CC1C(CCCC1([N+]CCC[N+]))[N+]CCC[N+]

#6

N(CCC[N+])C1CCCC([N+]CCC[N+])C1(C)

#7

NCCC[N+]C1CCCC(NCCC[N+])C1(C)

#8

N(CCC[N+])C1CCCC(NCCC[N+])C1(C)

#9

NCCCNC1CCCC([N+]CCCN)C1(C)

#10

NCCC[N+]C1CCCC([N+]CCCN)C1(C)

Applicant's summary and conclusion