As described in the README.md file, the GitHub repository github.com/USEPA/PRTR-QSTR-models/tree/data-driven are Python scripts written to run Quantitative Structure–Transfer Relationship (QSTR) models based on chemical structure-based machine learning (ML) models for supporting environmental regulatory decision-making. Using features associated with annual chemical transfer amounts, chemical generator industry sectors, environmental policy stringency, gross value added by industry sectors, chemical descriptors, and chemical unit prices, as in the GitHub repository PRTR_transfers, the QSTR models developed here can predict potential EoL activities for chemicals transferred to off-site locations for EoL management. Also, this contribution shows that QSTR models aid in estimating the mass fraction allocation of chemicals of concern transferred off-site for EoL activities. Also, it describes the Python libraries required for running the code, how to use it, the obtained outputs files after running the Python script, and how to obtain all manuscript figures and results. This dataset is associated with the following publication: Hernandez-Betancur, J.D., G.J. Ruiz-Mercado, and M. Martín. Predicting Chemical End-of-Life Scenarios Using Structure-Based Classification Models. ACS Sustainable Chemistry & Engineering. American Chemical Society, Washington, DC, USA, 11(9): 3594-3602, (2023).

This paper describes a model to take chemical structures and predict a property (the point of departure) for a new chemical. No new data were generated. The contents of this zip file contains metadata that you could use to make a model prediction. It does contain all of the code and a help file describing how to run the model. This dataset is associated with the following publication: Pradeep, P., K. Paul-Friedman, and R. Judson. Structure-based QSAR Models to Predict Repeat Dose Toxicity Points of Departure. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 16(November 2020): 100139, (2020).

Additional details used in the methods are found in the MS Word file “S1_Dawson et al._Supporting_Information.docx”. The MS Excel file “S2_Dawson et al. Supporting Information.xlsx” contains datasets and graphical results. The Excel file sheets are as follows: S2.1 illustrates Clint hepatic flow calculations, S2.2 - 5 include training and test data sets; S2.6-7 include figures illustrating Clint model selection criteria and assemblages of model descriptors; S2.8 includes confusion matrices for evaluation Clint model, S2.9-10 include figures illustrating fup model selection criteria and assemblages of model descriptors (with ranges); S2.11 includes tables of model assessments of the Clint test set, S2.12 includes information relevant to BER calculations for the ToxCast test set, S2.13 includes information relevant to BER calculations for Tox21 chemicals, and S2.14 provides information on different transformations for fup. This dataset is associated with the following publication: Dawson, D., B. Ingle, K. Phillips, J. Nichols, J. Wambaugh, and R. Tornero-Velez. Designing QSARs for Parameters of High-Throughput Toxicokinetic Models Using Open-Source Descriptors. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 55(9): 6505, (6517).

The EPA GitHub repository PAU4ChemAs as described in the README.md file, contains Python scripts written to build the PAU dataset modules (technologies, capital and operating costs, and chemical prices) for tracking chemical flows transfers, releases estimation, and identification of potential occupation exposure scenarios in pollution abatement units (PAUs). These PAUs are employed for on-site chemical end-of-life management. The folder datasets contains the outputs for each framework step. The Chemicals_in_categories.csv contains the chemicals for the TRI chemical categories. The EPA GitHub repository PAU_case_study as described in its readme.md entry, contains the Python scripts to run the manuscript case study for designing the PAUs, the data-driven models, and the decision-making module for chemicals of concern and tracking flow transfers at the end-of-life stage. The data was obtained by means of data engineering using different publicly-available databases. The properties of chemicals were obtained using the GitHub repository Properties_Scraper, while the PAU dataset using the repository PAU4Chem. Finally, the EPA GitHub repository Properties_Scraper contains a Python script to massively gather information about exposure limits and physical properties from different publicly-available sources: EPA, NOAA, OSHA, and the institute for Occupational Safety and Health of the German Social Accident Insurance (IFA). Also, all GitHub repositories describe the Python libraries required for running their code, how to use them, the obtained outputs files after running the Python script modules, and the corresponding EPA Disclaimer. This dataset is associated with the following publication: Hernandez-Betancur, J.D., M. Martin, and G.J. Ruiz-Mercado. A data engineering framework for on-site end-of-life industrial operations. JOURNAL OF CLEANER PRODUCTION. Elsevier Science Ltd, New York, NY, USA, 327: 129514, (2021).

The MS Excel file (Dawson et al S2 Supporting information.xlsx) contains multiple sheets containing the training sets, test sets, and predictions for intrinsic metabolic clearance (Clint), fraction unbound in plasma (fup), and bioactivity-exposure ratios (BER), for ToxCast and pharmaceutical-like chemicals. The Word file (Dawson et al S1 Supporting Information.docx) provides additional supporting information on assembly of the training and test sets for Clint, fup, and BER. The data dictionary describes the terms used in the supporting information, S1 and S2. This dataset is associated with the following publication: Dawson, D., B. Ingle, K. Phillips, J. Nichols, J. Wambaugh, and R. Tornero-Velez. Designing QSARs for Parameters of High-Throughput Toxicokinetic Models Using Open-Source Descriptors. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 55(9): 6505-6517, (2021).

The data used in this analysis was obtained from published literature and available through the high-throughput toxicokinetic (HTTK) R package. The dataset consists of 1486 chemicals that span a variety of use classes including pharmaceuticals, food-use chemicals, pesticides and industrial chemicals of which 1139 chemicals had experimental human in vitro fraction unbound data and 642 chemicals that had experimental human in vitro intrinsic clearance data. Structures were curated and obtained from the DSSTox database. The distribution of experimental values for fraction unbound and intrinsic clearance is shown in Supplementary Figure S1. Since the data were non-normally distributed they were appropriately transformed before any analysis was conducted. The details of the transformation and the transformed data distribution are presented in the results section and Supplementary Figures S2 and S3. A complete list of chemicals with CAS registry numbers (CASRN), DSSTox generic substance IDs (DTXSIDs), structure and experimental data for both parameters are included as supplemental data (1.ChemicalListData.csv and 1.ChemicalList-QSARready.sdf). This dataset is associated with the following publication: Pradeep, P., G. Patlewicz, R. Pearce, J. Wambaugh, B. Wetmore, and R. Judson. Using Chemical Structure Information to Develop Predictive Models for In Vitro Toxicokinetic Parameters to Inform High-throughput Risk-assessment. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 16: 100136, (2020).

As described in the README.md file, the GitHub repository https://github.com/gruizmer/Generic_Exposure_Assessment_EoL_AdditiveManufacturing contains the data supporting the generic exposure assessment associated with the management of end-of-life (EoL) materials following additive manufacturing. This repository contains an Excel spreadsheet used to calculate material flow of materials exiting additive manufacturing. Parameters and assumptions are listed in the “EoL Material Flow Analysis” Tab. All references leading to the necessary parameters and assumptions are listed in the “Reference ID” tab. The identity of EoL materials is available as Table S1 in the word information document titled “Chea et al - GS AM EoL Analysis_SupportingInfo”. This dataset is associated with the following publication: Chea, J.D., G.J. Ruiz-Mercado, R.L. Smith, D.E. Meyer, M.A. Gonzalez, and W.M. Barrett. Material Flow Analysis and Occupational Exposure Assessment in Additive Manufacturing End-of-Life Material Management. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 58(20): 8607-9012, (2024).

In this study, a major effort was undertaken to compile a large genotoxicity dataset (54,805 records for 9299 substances) from several public sources (e.g., TOXNET, COSMOS, eChemPortal). The names and outcomes of the different assays were harmonized, and assays were annotated by type: gene mutation in Salmonella bacteria (Ames assay) and chromosome mutation (clastogenicity) in vitro or in vivo (chromosome aberration, micronucleus, and mouse lymphoma Tk+/- assays). This dataset was then evaluated to assess genotoxic potential using a categorization scheme, whereby a substance was considered genotoxic if it was positive in at least one Ames or clastogen study. The categorization dataset comprised 8442 chemicals, of which 2728 chemicals were genotoxic, 5585 were not and 129 were inconclusive. QSAR models (TEST and VEGA) and the OECD Toolbox structural alerts/profilers (e.g., OASIS DNA alerts for Ames and chromosomal aberrations) were used to make in silico predictions of genotoxicity potential. The performance of the individual QSAR tools and structural alerts resulted in balanced accuracies of 57-73%. A Naïve Bayes consensus model was developed using combinations of QSAR models and structural alert predictions. The ‘best’ consensus model selected had a balanced accuracy of 81.2%, a sensitivity of 87.24% and a specificity of 75.20%. This in silico scheme offers promise as a first step in ranking thousands of substances as part of a prioritization approach for genotoxicity. This dataset is associated with the following publication: Pradeep, P., R. Judson, D. DeMarini, N. Keshava, T. Martin, J. Dean, C. Gibbons, A. Simha, S. Warren, M. Gwinn, and G. Patlewicz. An Evaluation of Existing QSAR Models and Structural Alerts and Development of New Ensemble Models for Genotoxicity Using a Newly Compiled Experimental Dataset. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 18: 100167, (2021).

Here we describe the development of an automated KNIME workflow to curate and correct errors in the structure and identity of chemicals using the publically available PHYSPROP physico-chemical properties and environmental fate datasets. The workflow first assembles structure-identity pairs using up to four provided chemical identifiers, including chemical name, CASRNs, SMILES, and MolBlock. Problems detected included errors and mismatches in chemical structure formats, identifiers, and various structure validation issues, including hypervalency and stereochemistry descriptions. Subsequently, a machine learning procedure was applied to evaluate the impact of this curation process. The performance of QSAR models built on only the highest quality subset of the original dataset was compared to the larger curated and corrected data set. The latter showed statistically improved predictive performance. The final workflow was used to curate the full list of PHYSPROP datasets, and is being made publically available for further usage and integration by the scientific community. This dataset is associated with the following publication: Mansouri, K., C. Grulke, A. Richard, R. Judson, and A. Williams. (SAR AND QSAR IN ENVIRONMENTAL RESEARCH) An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modeling. SAR AND QSAR IN ENVIRONMENTAL RESEARCH. Taylor & Francis, Inc., Philadelphia, PA, USA, 27(11): 911-937, (2016).

This dataset provides a prediction for all Tox21 chemicals with available QSUR descriptors across all 41 valid QSUR models developed with FUse. This dataset is associated with the following publication: Phillips, K., J. Wambaugh, C. Grulke, K. Dionisio, and K. Isaacs. High-throughput screening of chemicals as functional substitutes using structure-based classification models. GREEN CHEMISTRY. Royal Society of Chemistry, Cambridge, UK, 19: 1063-1074, (2017).