Toxicity Mode‐of‐action: Discrimination via Infrared Spectra And Eigenvalues of the Modified Adjacency Matrix

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Abstract
Aquatic toxicity can be partitioned into a number of mechanisms of action, the allocation of a given chemical to its particular mode being of fundamental importance for the toxicological risk assessment. We investigated the possibility to automatically allocate each chemical to its putative aquatic toxicity mode‐of‐action on the basis of the sole chemical physical information. In this paper, we refer to the four mode‐of‐action classes defined in Hermens' laboratory [1, 2]; the chemical descriptors used were the Infrared spectra and the Burden's Modified Adjacency Matrix Eigenvalues. At odds with Infrared spectrum, the Eigenvalues were able to allocate the chemicals into the different mechanism of action classes via a nonlinear discrimination method (K‐nearest neighbours classifier).