I have come across a software called Toxicity Estimation Software Tool (TEST) in the EPA website.
They predict mutagenicity, developmental Toxicity etc. I would like to know if anyone here used it and how reliable it is at its prediction.
Also can I cite in a journal paper?
It is prediction and it may end up being good or bad.
But I am not answering to say this, but because I wonder whether you are trying to obtain information for a known compound. If the compound is known you may find real data on toxicity. If you buy it you may find information in the data sheet.
Dear Franco,
The compounds are known (relatively), but Toxicity data is not commonly available.
In any case, I am fascinated by computational methods, and try to see what results it will show. But I can't manage access to the Toxicity prediction software commonly in use.
My main concern is developmental Toxicity, mutagenicity, and teratogenicity.
Good luck. Take into account i) that toxicity depends on dose ii) lethal doses in animals if available and iii) that endogenous compounds are not toxic even if a software tells it.
I have experienced discontinuation of a project because S-adenosylhomocysteine is genotoxic: the compound may be genotoxic in in vitro asays or from data generated in silico but it is a relevant compound in our live as mammals.
Thanks.
I have doubts about the accuracy of computational methods too. I will definitely try to carry out some Toxicity studies on the compounds I am interested at. But for the immediate submission of a dissertation to I would like to include predicted toxicity values and then stress continuation of the project to experimentally verify the predictions.
This is why it is important that I have data from well-known and accepted software for now.
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