For my Master Thesis, I developed an index that allows one to compare any chemical compound in terms of toxicity. The result can be seen below. A field with relative toxicity can be generated, quickly telling the end-user which corners are more likely to be harmful.
Code and simulations can be found in the github repository below. The AEI calculator macro and code to download GENRA data is available in the repo, but also conveniently installable through pypi