Registration Dossier

Physical & Chemical properties

Dissociation constant

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
dissociation constant
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Justification for type of information:
Read-across based on grouping of substances (category approach). A detailed category justification is included in chapter 13 of this dossier.
Reason / purpose for cross-reference:
read-across source
Dissociating properties:
yes
No.:
#1
pKa:
-1.16
Temp.:
25 °C
Remarks on result:
other: Sulphonate groups
No.:
#2
pKa:
-1.12
Temp.:
25 °C
Remarks on result:
other: Sulphonate groups
No.:
#3
pKa:
-1.11
Temp.:
25 °C
Remarks on result:
other: Sulphonate groups
No.:
#4
pKa:
-0.94
Temp.:
25 °C
Remarks on result:
other: Sulphonate groups
No.:
#5
pKa:
4.13
Temp.:
25 °C
Remarks on result:
other: Triazinyl groups
No.:
#6
pKa:
3.59
Temp.:
25 °C
Remarks on result:
other: Triazinyl groups
Conclusions:
The calculated pKa for the test substance are: -1.16, -1.12, -1.11 and -0.94 at 25 °C for the sulfonate groups and 4.13 and 3.59 at 25 °C for the triazinyl groups.
Executive summary:

The dissociation constant was estimated using the ACD/LogD, Version 12.00; Advanced Chemistry Development, Inc.: 2008.

Most relevant approximated apparent pKa values:

Sulfonate groups: pKa = -1.16 ± 0.5, pKa = -1.12 ± 0.5, pKa = -1.11 ± 0.5 and pKa = -0.94 ± 0.5

Triazinyl groups: pKa = 4.13 ± 0.1 and pKa = 3.59 ± 0.1

Under environmental conditions the substance dissociates completely in water.

Description of key information

pKa = -1.16, -1.12, -1.11 and -0.94 at 25 °C for the sulphonate groups and pka = 4.13 and 3.59 at 25 °C for the triazinyl groups.

Key value for chemical safety assessment

Additional information

Under environmental conditions the substance dissociates completely in water.