Supplementary_MCL_dataset

This repository contains the datasets to compute measurable compound lists (MCLs). MCLs are effectively sampled within the USEPA CompTox Chemistry Dashboard (>1 million chemicals) based on major PubChem physicochemical variables (e.g., molecular weight and XLogP) and predicted environmental mobility and ionization efficiency (IE) using structural fingerprint models, ensuring the selection of heterogeneous structures compatible with LC–HRMS analysis.
Description of the content:
EU_df_RI.csv - Predicted retention indices for the chemicals listed in the EU watch lists, used as a comparative reference vs MCLsNEG150_df_RI.csv - Predicted retention indices for ESI(-) MCLpca_dataset_comptox_EU_MWscal_EMDs.csv - Original dataset of structural and physicochemical descriptors used for PCA and MCL selectionPOS150_df_RI.csv - Predicted retention indices for ESI(+) MCLSupplementary_data_1_MCL.csv - Complete MCL subset (n=300) and literature/patent countsComplete CompTox dataset with precomputed FPsAdditional details about variables:
Structural and physicochemical descriptors were sourced from the PubChem database (https://pubchem.ncbi.nlm.nih.gov/) using the PubChemCrawler.jl package using the valid CID from each structure listed in the dataset: InChIKey, exact mass, molecular weight, XLogP, hydrogen bond donor count, hydrogen bond acceptor count, and total polarizable surface area (TPSA).Elemental mass defects of six elemental ratios (i.e., CO, CCl, CN, CS, CF, and CH) were also calculated.Retention behaviour was investigated by retention index (RI, cocamide scale) predictions using the RIprediction.jl package developed by van Herwerden et al. [https://doi.org/10.1016/j.aca.2024.342869] providing supplementary retention classification related to RPLC subspace (e.g., –1.0 = “outside”, 0.0 = “maybe”, 1.0 = “inside” RPLC domain).