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Physical & Chemical properties

Dissociation constant

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Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Study period:
July 2019
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline followed
Principles of method if other than guideline:
Calculation based on chemical structure
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
8.23
Remarks on result:
other: Temperature not reported but assumed to be room temperature
No.:
#2
pKa:
8.75
Remarks on result:
other: Temperature not reported but assumed to be room temperature
No.:
#3
pKa:
9.25
Remarks on result:
other: Temperature not reported but assumed to be room temperature

Strongest basic pKa is 9.25

Conclusions:
The pKa values of the substance were calculated to be 8.23, 8.75 and 9.25.
Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
12 December 2014 - 09 May 2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline followed
Principles of method if other than guideline:
Calculation based on chemical structure
GLP compliance:
yes (incl. certificate)
Dissociating properties:
yes
No.:
#1
pKa:
9.18
Remarks on result:
other: Temperature not reported but assumed to be room temperature
No.:
#2
pKa:
8.57
Remarks on result:
other: Temperature not reported but assumed to be room temperature
No.:
#3
pKa:
7.33
Remarks on result:
other: Temperature not reported but assumed to be room temperature

The strongest basic pKa is 9.18.

Conclusions:
The pKa values of the substance were calculated to be 9.18, 8.57 and 7.33.

Description of key information

Dissociation constant predictions were obtained using the ACD/I-Lab Web Service (Harlan, 2015). For the three amine groups, the pKa values generated were 9.18, 8.57 and 7.33. The strongest basic pKa (9.18) was chosen as key value.

Key value for chemical safety assessment

pKa at 20°C:
9.18

Additional information

As supporting information, the dissociation constants were predicted using the Chemicalize - Instant Cheminformatics Solutions tool (Chemicalize, 2019).

For the three amine groups, the pKa values generated were 8.23, 8.75 and 9.25 which are in line with the key values.