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Physical & Chemical properties

Dissociation constant

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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.