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Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
experimental study
Adequacy of study:
key study
Study period:
19 May 2017 - 16 July 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
equivalent or similar to
Guideline:
other: Predicted using ACD/Labs I-Lab 2.0
Version / remarks:
Due to low solubility and multiple overlapping pKa values
Principles of method if other than guideline:
The structure of the test item was entered into ACD/Labs I-Lab 2.0 to estimate of the pKa of any dissociating groups. For the alkyl amines, a primary amine, a secondary amine and two tertiary amines with varying alkyl chain lengths were selected to represent the range of components present in the test item.
GLP compliance:
yes (incl. certificate)
Dissociating properties:
yes
pKa:
>= 9.78 - <= 10.85
Remarks on result:
other: Predicted using I-Lab 2.0
Remarks:
Amine Result
pKa:
-0.45
Remarks on result:
other: Predicted using I-Lab 2.0
Remarks:
Sulfonates Result
Conclusions:
The dissociation constants (pKa) for the test item were predicted using ACD/Labs I-Lab 2.0 to be 9.78 to 10.85 for the amine components and -0.45 for the sulfonate components.
Executive summary:

No experimental determination of dissociation constants in water was performed due to the low solubility of the test material in aqueous media and multiple components with multiple overlapping pKa values. The dissociation constants (pKa) of the test item, therefore, were predicted using ACD/Labs I-Lab 2.0 as follows:

 Functional Group  pKa
 Amines 9.78 to 10.85 
 Sulfonates  -0.45

Description of key information

The dissociation constants (pKa) of the test material was predicted, due to limits of water solubility, using ACD/Labs I-Lab 2.0 as follows:

Functional Group  pKa
 Amines 9.78 to 10.85 
 Sulfonates  -0.45

Key value for chemical safety assessment

Additional information