The Tox21 10K compound library: collaborative chemistry advancing toxicology

AM Richard, R Huang, S Waidyanatha… - Chemical Research …, 2020 - ACS Publications
Since 2009, the Tox21 project has screened∼ 8500 chemicals in more than 70 high-
throughput assays, generating upward of 100 million data points, with all data publicly …

Advancing computational toxicology in the big data era by artificial intelligence: data-driven and mechanism-driven modeling for chemical toxicity

HL Ciallella, H Zhu - Chemical research in toxicology, 2019 - ACS Publications
In 2016, the Frank R. Lautenberg Chemical Safety for the 21st Century Act became the first
US legislation to advance chemical safety evaluations by utilizing novel testing approaches …

The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

AJ Williams, CM Grulke, J Edwards… - Journal of …, 2017 - Springer
Despite an abundance of online databases providing access to chemical data, there is
increasing demand for high-quality, structure-curated, open data to meet the various needs …

The next generation blueprint of computational toxicology at the US Environmental Protection Agency

RS Thomas, T Bahadori, TJ Buckley… - Toxicological …, 2019 - academic.oup.com
Abstract The US Environmental Protection Agency (EPA) is faced with the challenge of
efficiently and credibly evaluating chemical safety often with limited or no available toxicity …

Machine learning-based hazard-driven prioritization of features in nontarget screening of environmental high-resolution mass spectrometry data

K Arturi, J Hollender - Environmental Science & Technology, 2023 - ACS Publications
Nontarget high-resolution mass spectrometry screening (NTS HRMS/MS) can detect
thousands of organic substances in environmental samples. However, new strategies are …

Utility of In Vitro Bioactivity as a Lower Bound Estimate of In Vivo Adverse Effect Levels and in Risk-Based Prioritization

K Paul Friedman, M Gagne, LH Loo… - Toxicological …, 2020 - academic.oup.com
Use of high-throughput, in vitro bioactivity data in setting a point-of-departure (POD) has the
potential to accelerate the pace of human health safety evaluation by informing screening …

Adverse outcome pathway networks I: Development and applications

D Knapen, MM Angrish, MC Fortin… - Environmental …, 2018 - academic.oup.com
Based on the results of a Horizon Scanning exercise sponsored by the Society of
Environmental Toxicology and Chemistry that focused on advancing the adverse outcome …

In vitro to in vivo extrapolation for high throughput prioritization and decision making

SM Bell, X Chang, JF Wambaugh, DG Allen, M Bartels… - Toxicology in vitro, 2018 - Elsevier
In vitro chemical safety testing methods offer the potential for efficient and economical tools
to provide relevant assessments of human health risk. To realize this potential, methods are …

A next-generation risk assessment case study for coumarin in cosmetic products

MT Baltazar, S Cable, PL Carmichael… - Toxicological …, 2020 - academic.oup.com
Abstract Next-Generation Risk Assessment is defined as an exposure-led, hypothesis-driven
risk assessment approach that integrates new approach methodologies (NAMs) to assure …

Evaluation of Per- and Polyfluoroalkyl Substances (PFAS) In Vitro Toxicity Testing for Developmental Neurotoxicity

KE Carstens, T Freudenrich, K Wallace… - Chemical research in …, 2023 - ACS Publications
Per-and polyfluoroalkyl substances (PFAS) are a diverse set of commercial chemicals
widely detected in humans and the environment. However, only a limited number of PFAS …