Calculation of the “toxic value”

In order to obtain a unidimensional characterization of the substance toxicity, we aimed at condensing all the information on a substance to derive a single value. To this end, grades were assigned to each of the toxicological endpoints, whereby 0 characterized a, for whatever reason, missing toxicity, 1 a low potency of toxicity, and 2 a high potency of toxicity (as described above). By adding up the grades we obtained a single value named “toxic value.” At the end, every substance had its “toxic value.” We used this value to investigate the relationship between molecular weight, log P and the toxicity.