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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other:
Justification for type of information:
Please refer to Analogue Approach Justification.
Reason / purpose for cross-reference:
read-across source
Reason / purpose for cross-reference:
read-across source
Dissociating properties:
yes
No.:
#1
pKa:
9.54
Temp.:
20 °C
Remarks on result:
other: EDTA (QSAR)
No.:
#1
pKa:
>= 8.85 - <= 10.44
Temp.:
20 °C
Remarks on result:
other: EDTA (Publikation)
Remarks:
experimental result
No.:
#2
pKa:
6.62
Temp.:
20 °C
Remarks on result:
other: EDTA (QSAR)
No.:
#2
pKa:
>= 6.07 - <= 6.28
Temp.:
20 °C
Remarks on result:
other: EDTA (Publikation)
Remarks:
experimental result
No.:
#3
pKa:
2.68
Temp.:
20 °C
Remarks on result:
other: EDTA (QSAR)
No.:
#3
pKa:
>= 2.3 - 2.7
Temp.:
20 °C
Remarks on result:
other: EDTA (Publikation)
Remarks:
experimental result
No.:
#4
pKa:
2.15
Temp.:
20 °C
Remarks on result:
other: EDTA (QSAR)
No.:
#4
pKa:
>= 2 - <= 2.2
Temp.:
20 °C
Remarks on result:
other: EDTA (Publikation)
Remarks:
experimental result
No.:
#5
pKa:
1.63
Temp.:
20 °C
Remarks on result:
other: EDTA (QSAR)
No.:
#5
pKa:
1.4
Temp.:
20 °C
Remarks on result:
other: EDTA (Publikation)
Remarks:
experimental result
No.:
#6
pKa:
1.04
Temp.:
20 °C
Remarks on result:
other: EDTA (QSAR)
No.:
#6
pKa:
-0.12
Temp.:
20 °C
Remarks on result:
other: EDTA
Remarks:
experimental result

Description of key information

pKa 1: 8.85-10.44

pKa 2: 6.07-6.62

pKa 3: 2.3-2.7

pKa 4: 2.0-2.2

pKa 5: 1.4-1.63

pKa 6: -0.12-1.04

at 20 °C

(alkalimetric titration and QSAR calculation (SPARC pKa online calculator v 4.6))

Key value for chemical safety assessment

Additional information

The experimental data for dissociation constants range from pKa 1: ≥8.85 ≤10.44; pKa 2: ≥ 6.07 ≤6 .28; pKa 3: ≥ 2.3 ≤ 2.7; pKa 4: ≥ 2.0 ≤ 2.2; pKa 5: 1.4; pKa 6: -0.12

The calculated (QSAR, SPARC pKa online calculator v 4.6) values are to be pKa 1: 9.54; pKa 2: 6.62; pKa 3: 2.68; pKa 4: 2.15; pKa 5: 1.04; pKa 6: -0.12 at 20 °C.