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Dissociation constant

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Description of key information

The conduct of a study is scientifically not justified. From the calculated results, it can be determined that the substance would always be ionised at

environmentally relevant pH’s.

Key value for chemical safety assessment

Additional information

Since the test item was a mixture, overlapping dissociation constants would be present.

For this reason, estimation of the dissociation constants was made by relevant computer-based estimation software.

The calculation with the Advanced Chemistry Development I-Lab Web Service (ACD I-Lab 2.0) using the corresponding SMILES Codes yielded the following values:

 

 

pKa

dipotassium phosphate

not applicable

phosphoric acid monoalkyl ester, potassium salt

C16 and C18mono ester:

 

1.: 1.6±0.4;2.:6.5±0.7

phosphoric acid dialkyl ester, potassium salt

C16 diester, C18 diester

 

and C16/C18 diester:

 

1.5±0.4

diphosphoric acid dialkyl ester, potassiums salt

C16 diester, C18 diester

 

andC16/C18diester:

 

1.: 0.8±0.4 ;2.: 2.7±0.5

C16-alcohol

15.9±0.4

C18-alcohol

15.9±0.4

 

Commercially available software for pKa prediction, such as the Advanced Chemistry Development

I-Lab Web Service (ACD I-Lab 2.0) which was used for this estimation, normally produces precise and reliable results as it employs many concepts and theories simultaneously.

The uncertainty resulting from erroneous choices of the parent compound and its substituents is reduced by the size of the database included in the software.

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