I have only a very cursory understanding of computational chemistry, but I believe that finding out what molecules bind to the proteins in your body in what way is a hard problem. This is the reason why pharma corporations have to do lots of experiments with the actual stuff even though simulations exist; the necessary use of heuristics in these simulations make results unreliable. And even with all that testing it happens quite frequently that a new drug happens to have serious adverse effects that are only discovered during late stage clinical testing. I therefore don&#x27;t think that it&#x27;s feasible to determine the safety of all the chemicals we dump in the environment in this way.