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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
Scientifically acceptable calculation method
Principles of method if other than guideline:
Other: calculated with ACD/pKa v12.00, Advanced Chemistry Development, Inc: 2008
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
-1.68
Temp.:
25 °C
Remarks on result:
other: Sulfonate groups
No.:
#2
pKa:
-1.77
Temp.:
25 °C
Remarks on result:
other: Sulfonate groups
No.:
#3
pKa:
-1.31
Temp.:
25 °C
Remarks on result:
other: Sulfonate groups
No.:
#4
pKa:
-1.24
Temp.:
25 °C
Remarks on result:
other: Sulfonate groups
No.:
#5
pKa:
-1.15
Temp.:
25 °C
Remarks on result:
other: Sulfonate groups
No.:
#6
pKa:
-1.04
Temp.:
25 °C
Remarks on result:
other: Sulfonate groups
No.:
#7
pKa:
4.13
Temp.:
25 °C
Remarks on result:
other: Triazinyl groups
No.:
#8
pKa:
3.63
Temp.:
25 °C
Remarks on result:
other: Triazinyl groups

Only the most relevant approximated apparent pKa values are reported.

Under environmental conditions, the test substance dissociates completely in water.

For the pKa of the sulfonate groups, the accuracy is +/- 0.5.

For the pKa of the triazinyl groups, the accuracy is +/- 0.1.

Conclusions:
The calculated pKa for the test substance are: -1.68, -1.77, -1.31, -1.24, -1.15 and -1.04 at 25°C for the sulfonate groups and 4.13 and 3.63 at 25°C for the triazinyl groups.

Description of key information

Key study: The calculated pKa for the test substance are: -1.68, -1.77, -1.31, -1.24, -1.15 and -1.04 at 25°C for the sulfonate groups and 4.13 and 3.63 at 25°C for the triazinyl groups.

Key value for chemical safety assessment

pKa at 20°C:
-1.04

Additional information