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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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