A continuous in silico learning strategy to identify safety liabilities in compounds used in the leather and textile industry

Archives of Toxicology
March-Vila Eric, Ferretti Giacomo, Terricabras Emma, Ardao Inés, Brea José Manuel, Varela María José, Arana Álvaro, Rubiolo Juan Andrés, Sanz Ferran, Loza María Isabel, Sánchez Laura, Alonso Héctor, Pastor Manuel
DOI: 10.1007/s00204-023-03459-7
PMID: 36781432
Keyword: computational toxicology · In silico · leather and textile industry · machine learning · QSAR · read across


There is a widely recognized need to reduce human activity’s impact on the environment. Many industries of the leather and textile sector (LTI), being aware of producing a significant amount of residues (Keßler et al. 2021; Liu et al. 2021), are adopting measures to reduce the impact of their processes on the environment, starting with a more comprehensive characterization of the chemical risk associated with the substances commonly used in LTI. The present work contributes to these efforts by compiling and toxicologically annotating the substances used in LTI, supporting a continuous learning strategy for characterizing their chemical safety. This strategy combines data collection from public sources, experimental methods and in silico predictions for characterizing four different endpoints: CMR, ED, PBT, and vPvB. We present the results of a prospective validation exercise in which we confirm that in silico methods can produce reasonably good hazard estimations and fill knowledge gaps in the LTI chemical space. The proposed protocol can speed the process and optimize the use of resources including the lives of experimental animals, contributing to identifying potentially harmful substances and their possible replacement by safer alternatives, thus reducing the environmental footprint and impact on human health.