1B) Computational Toxicology Flashcards

A set of vocabulary flashcards covering the definitions, historical timeline, and regulatory frameworks of computational toxicology.

Computational Toxicology (EPA definition)

The application of mathematical and computational models and molecular biological approaches to improve prioritization of data requirements and risk assessments.

3Rs

A movement started by Russel & Burch in $1959$ to reduce, replace, and refine animal usage in experimental techniques.

QSAR (Quantitative Structure-Activity Relationship)

A model incorporating parameters related to chemical configuration and partitioning behavior to estimate the activity of chemicals, first successfully applied by Hansch et al. in $1962$.

Toxic Substances Control Act (TSCA)

A law passed by the U.S. Congress in $1976$ requiring the EPA to assess and regulate risks to health and the environment from all existing and newly introduced chemicals.

Benchmark Dose Methodology

A dose-response assessment method proposed by Crump et al. in $1984$ and adopted by the EPA in $1995$ as the preferred method for noncancer dose response.

PBPK Model

Physiologically Based Pharmacokinetic model; the first multicompartment version (for methylene chloride) was published by Anderson et al. in $1987$ for use in OSHA rulemaking.

AutoDock

The first publicly available computational tool, developed by Goodsell and Olson in $1990$, used to model the binding of small molecules to proteins.

DNA Microarray

A system first made commercially available by Affymetrix in $1994$ that facilitated the analysis of gene expression patterns.

REACH

European Community legislation (Registration, Evaluation, Authorization, and Restriction of Chemicals) established in $2007$ that allows the use of appropriately validated QSAR models to indicate the presence or absence of dangerous properties.

ToxCast

A USEPA-ORD program initiated in $2007$ to conduct broad High-Throughput Screening (HTS) on thousands of chemicals to assist in regulatory priority setting.

ACToR (Aggregated Computational Toxicology Resources)

A resource released by USEPA-ORD in $2008$ that combines toxicological, physical-chemical, and HTS data for approximately $500,000$ chemicals.

Tox21

A federal collaboration between the EPA, NIH, and FDA formed in $2008$ for testing and validation of in vitro high-throughput methods.

SEURAT (Safety Evaluation Ultimately Replacing Animal Testing)

A European Union research initiative initiated in $2011$ with the primary goal of animal-free safety assessment of chemical substances.

Read-across

The concept that chemicals with similar structural and physical chemistry behave similarly in the body, allowing toxicity estimation based on data from similar chemicals.

Computational Chemistry

Physical-chemical mathematical modeling at the molecular level, including topics such as quantum chemistry, force fields, molecular mechanics, and simulations.

Systems Biology

The application of mathematical modeling and reasoning to understand biological systems and explain biological phenomena.

Frank R. Lautenberg Chemical Safety for the 21st Century Act

A $2016$ amendment to the Toxic Substances Control Act (TSCA) passed by the U.S. Congress.

Adverse Outcome Pathways (AOPs)

A program launched by the OECD in $2012$ to develop models showing the linkage between a molecular-level event and an adverse effect.