A Comprehensive Primer for the CompTox Chemicals Dashboard

• Antony Williams – General chemistry capabilities and advanced search, predicted model and experimental data, real time modeling, advanced searches based on mass, formula, formula generation (15 minutes)

• Katie Paul Friedman – Hazard and Bioactivity Functionality (15 minutes)

• John Wambaugh – Absorption, Distribution, Metabolism and Excretion Data (10 minutes)

• Kathie Dionisio – Exposure Functionality including Product Use Categories, Chemical Weight Fraction and Chemical Functional Use (10 minutes)

• Kristin Isaacs – Exposure Functionality including Toxics Release Inventory, Monitoring Data, Production Volume and Exposure Predictions (10 minutes)

• Grace Patlewicz – GenRA, Similar Compounds and Related Substances (10 minutes)

• Nancy Baker – Literature Search Functionality (15 minutes)

• Antony Williams – Batch search and lists (10 mins)

General chemistry capabilities and advanced search, predicted model and experimental data, real time

modeling, advanced searches based on mass, formula, formula generation

Antony Williams

Center for Computational Toxicology and Exposure

MS-Ready

Our Curation Process

OPERA Models

TEST –Toxicity Estimation Software Toolhttps://www.epa.gov/chemical-research/toxicity-

estimation-software-tool-test

Structure/Substructure Search

Spectral Searching against Predicted Fragmentation

Hazard and Bioactivity Functionality

Katie Paul Friedman

Absorption, Distribution, Metabolism and Excretion Data

John Wambaugh

Exposure Functionality including Product Use Categories, Chemical Weight Fraction and

Chemical Functional Use

Kathie Dionisio

Exposure Functionality including Toxics Release Inventory, Monitoring Data, Production Volume

and Exposure Predictions

Kristin Isaacs

GenRA, Similar Compounds and Related Substances

Grace Patlewicz

Literature Search Functionality

Nancy Baker

Batch search and lists

Antony Williams

A Comprehensive Primer for the CompTox Chemicals Dashboard

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