For cheminformatics analysis, the search functions available in the PubChem database were used to obtain the structural and substructural data of compounds of interest. The OPERA ReadyBiodegradable model version 2.9 was used to predict the persistence of compounds, along with the KOCWIN model version 2.00 to predict the mobility (log Koc values) of the compounds from the PubChemLite for Exposomics dataset, Version 1.27.0 and other subsets of compounds extracted from PubChem. Further details of other datasets used can be found in the "availability of data and material" section below. The toxicity predictions were performed with MS2Tox version 0.3.2 . Data processing was performed in R version 4.3.1 using the packages Tidyverse version 2.0.0 and ggplot2 version 3.4.3 for data transformation and plotting, and RChemMass 0.1.28 for obtaining the exact mass before MS2Tox calculations. Additional information is given in the "Cheminformatics challenges in grouping PMT/vPvM substances" section below.