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Multiple pKas

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SandraR's picture
Multiple pKas


how is the issue with acids with multiple pKas treated?

Should I use the value for the first or the second pKa (2.0 and 6.59 in this case)? 

Best, Sandra

USEtox Team
USEtox Team's picture
pKa in USEtox

Dear user,

For ionizing organic chemicals, USEtox version 2.0 and higher requires as input the first acid pKa (i.e. if pKa(acid)>1) and base pKa (i.e. if pKa(base)<14).