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Classification of own calculated CF as interim or rec.

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Maria's picture
Classification of own calculated CF as interim or rec.

I wish to check if my substances that I have calculated own CFs for are dissociating or not, in order to be able to classify them as interim or rec. in the same manner as USetox has done.

For that I need to know if the substance is an acid, base or salt and the value of pKa according to the USEtox Chemical Database organics manual (2010).

How do I know that?

Can I find the information in EPISuite, and if yes, where? I have not been able to find pKa in EPISuite. Any recommendation on how to go about?


USEtox Team
USEtox Team's picture
Dissociating substances in USEtox

Thank you for your question.

For assessing dissociating substances (acids and bases, but not twitter ions) in the beta version of USEtox® (see download section; login/registration required), the SPARC toolbox was applied, together with expert judgment on which pKa to take or whether a substance is more basic or more acidic. (see e.g. van Zelm et al., 2013).

For a description and validation of SPARC, please see Hilal et al., 2003a, Hilal et al., 2003b and Hilal et al., 2007.

We deleted your second post in this forum, since it appeared to be exactly the same question.