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Dissociation constant

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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
Principles of method if other than guideline:
Calculation method.
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
-3.03
Remarks on result:
other: Strongest acidic pKa
No.:
#2
pKa:
5.06
Remarks on result:
other: Strongest basic pKa
Conclusions:
The strongest acidic pKa was found to be -3.03 and the strongest basic pKa was 5.06.
Executive summary:

The strongest acidic pKa was found to be -3.03 and the strongest basic pKa was 5.06.

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
Principles of method if other than guideline:
Calculation method.
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
-2.96
Remarks on result:
other: Strongest acidic pKa
No.:
#2
pKa:
5.18
Remarks on result:
other: Strongest basic pKa
Conclusions:
The strongest acidic pKa was found to be -2.96 and the strongest basic pKa was 5.18.
Executive summary:

The strongest acidic pKa was found to be -2.96 and the strongest basic pKa was 5.18.

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
Principles of method if other than guideline:
Calculation method.
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
-2.95
Remarks on result:
other: Strongest acidic pKa
No.:
#2
pKa:
5.28
Remarks on result:
other: Strongest basic pKa
Conclusions:
The strongest acidic pKa was found to be -2.95 and the strongest basic pKa was 5.28.
Executive summary:

The strongest acidic pKa was found to be -2.95 and the strongest basic pKa was 5.28.

Description of key information

Key study: The pKa value was calculated for each of the constituent of the substance:

The strongest acidic pKa was found to be -3.03 and the strongest basic pKa was 5.06.

The strongest acidic pKa was found to be -2.96 and the strongest basic pKa was 5.18.

The strongest acidic pKa was found to be -2.95 and the strongest basic pKa was 5.28.

Key value for chemical safety assessment

Additional information