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Dissociation constant

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Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Internationally accepted method.
Principles of method if other than guideline:
ACD/Labs, I-Lab 2.0 , Algorithm Version: v5.0.0.184
GLP compliance:
no
Dissociating properties:
not determined
Remarks:
The test material is a complex mixture that had been determined to be essentially insoluble in water.
No.:
#1
pKa:
3.4
Remarks on result:
other: Strongest pKa(Base): 3.4+/-0.6

Strongest pKa(Acid): No Acid pKa

Strongest pKa(Base): 3.4 ± 0.6

Conclusions:
Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 3.4 ± 0.6
Executive summary:

Dissociation constant:

Strongest pKa(Acid): No Acid pKa

Strongest pKa(Base): 3.4 ± 0.6

(ACD/Labs, I-Lab 2.0 , Algorithm Version: v5.0.0.184)

Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Internationally accepted method.
Principles of method if other than guideline:
ACD/Labs, I-Lab 2.0 , Algorithm Version: v5.0.0.184
GLP compliance:
no
Dissociating properties:
not determined
Remarks:
The test material is a complex mixture that had been determined to be essentially insoluble in water.
No.:
#1
pKa:
1.3
Remarks on result:
other: >Strongest pKa(Base): 1.3+/-0.4.

Strongest pKa(Acid): No Acid pKa

Strongest pKa(Base): 1.3 ± 0.4

Conclusions:
Strongest pKa(Acid): No Acid pKa
Strongest pKa(Base): 1.3 ± 0.4
Executive summary:

Dissociation constant:

Strongest pKa(Acid): No Acid pKa

Strongest pKa(Base): 1.3 ± 0.4

(ACD/Labs, I-Lab 2.0 , Algorithm Version: v5.0.0.184)

Description of key information

For complex mixtures the assessment of pKa is clearly complicated. Therefore, the estimation of the representative constituent’s pKa values is presented:

Main component 1:

Strongest pKa(Acid): No Acid pKa

Strongest pKa(Base): 3.4 ± 0.6

Main component 2:

Strongest pKa(Acid): No Acid pKa

Strongest pKa(Base): 1.3 ± 0.4

Key value for chemical safety assessment

Additional information

For complex mixtures the assessment of pKa is clearly complicated. Therefore, the estimation of the representative constituent’s pKa values is presented:

Main component 1:

Strongest pKa(Acid): No Acid pKa

Strongest pKa(Base): 3.4 ± 0.6

Main component 2:

Strongest pKa(Acid): No Acid pKa

Strongest pKa(Base): 1.3 ± 0.4