Risk Assessment for Hydrophobic Disinfectants and Antiseptics as Contaminants in Surface Freshwater Using Risk Quotient and Network Pharmacology Approaches

The "Supplementary_File_1.xlsx" file comprises 11 sheets. The "Disinfectants and antiseptics" sheet lists full name, CAS number, molecular weight, Log Kow and SMILES of disinfectants and antiseptics prepared for selection and detection. The "FssPC" sheet showed the process and data for calculating predicted steady-state blood concentrations in fish. The sheets "Hazard-based network", "Risk-based network" and "DAs-core target network" display the biological activity data included in three pharmacological networks. The "PPI network" sheet contains degree, closeness centrality, betweenness centrality and clustering coefficient information of targets with protein-protein interactions in risk-based network. Functional enrichment analysis including biological processes, cellular components, molecular functions, and signaling pathways analysis of targets in the core subnetworks are conducted by Gene ontology and Kyoto Encyclopedia of Genes and Genome, and the rusults are showed in sheets "BP", "CC", "MF" and "KEGG" respectively. The phenotypic results of targets affected by disinfectants at realistic exposure levels are shown in sheet "Zebrafish phenotype".