The evaluation of repeated-dose toxicity based on a read-across method using molecular descriptors : a trial of 2-step approach

Abstract

To establish a novel and more objective read-across method, we have examined a possible use of molecular descriptors. Euclidean distances among substances were calculated using molecular descriptors and multiple thresholds were set. Substances, which had ≥ 5 substances (source) within a given threshold, were used as target substances, and the toxicity of the target and source substances were compared. The results obtained indicate that it is necessary to appropriately select a set of descriptors and a threshold value, according to the types of substances and toxicological findings of interest.