The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products

Dionisio, Kathie L.; Phillips, Katherine A.; Price, Paul S.; Grulke, Christopher M.; Williams, Antony J.; Biryol, Derya; Hong, Tao; Isaacs, Kristin

doi:10.1038/sdata.2018.125

Cited by 163 publications

(134 citation statements)

References 10 publications

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“…To characterize chemical interference activity by substance type and use case, the Tox21 chemical library was classified using the consumer products database 45 , the Toxic Substances Control Act chemical list (TSCA), and approved drugs lists available in the EPA chemical dashboard (https://comptox.epa.gov/dashboard). Based on these resources, 4950 of the 8305 unique chemicals included in the Tox21 chemical library could be classified into 80 classes.…”

Section: Tox21 Chemical Librarymentioning

confidence: 99%

High-Throughput Screening to Predict Chemical-Assay Interference

Borrel

Huang

Sakamuru

et al. 2020

Sci Rep

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The U.S. federal consortium on toxicology in the 21 st century (Tox21) produces quantitative, highthroughput screening (HTS) data on thousands of chemicals across a wide range of assays covering critical biological targets and cellular pathways. Many of these assays, and those used in other in vitro screening programs, rely on luciferase and fluorescence-based readouts that can be susceptible to signal interference by certain chemical structures resulting in false positive outcomes. Included in the Tox21 portfolio are assays specifically designed to measure interference in the form of luciferase inhibition and autofluorescence via multiple wavelengths (red, blue, and green) and under various conditions (cell-free and cell-based, two cell types). Out of 8,305 chemicals tested in the Tox21 interference assays, percent actives ranged from 0.5% (red autofluorescence) to 9.9% (luciferase inhibition). Self-organizing maps and hierarchical clustering were used to relate chemical structural clusters to interference activity profiles. Multiple machine learning algorithms were applied to predict assay interference based on molecular descriptors and chemical properties. the best performing predictive models (accuracies of ~80%) have been included in a web-based tool called InterPred that will allow users to predict the likelihood of assay interference for any new chemical structure and thus increase confidence in HTS data by decreasing false positive testing results. Chemical hazard assessment testing in the twenty-first century has evolved to encompass large high-throughput screening (HTS) research programs, designed to produce quantitative data on the activity of thousands of chemicals across hundreds of biological targets and pathways, a strategy that has long been used in drug discovery. Such efforts, exemplified by the federal Tox21 research consortium 1,2 , are intended to facilitate rapid chemical hazard screening, predictive computational toxicology using machine learning and artificial intelligence techniques, and human-relevant systems biology models that provide mechanistic insight into chemical toxicity (e.g. 3). The Tox21 program and other such HTS initiatives rely upon an array of biological assays, i.e. analytical measurement procedures defined by a set of reagents that produce a detectable signal, allowing a biological process to be quantified 4. Many HTS platforms use cell-based assays measuring processes such as cell growth/death, receptor binding, or protein expression while others are cell-free assays that characterize biochemical activity. Both formats use a variety of detection technologies including fluorescence and luminescence readouts. Fluorescence-based assays are one of the leading technologies in terms of widespread application reported in PubChem 5,6. Indeed, the routinely used fluorescence intensity-based format allows for optimization of speed, accuracy, reproducibility and sensitivity of assays 7. Luminescence is frequently used as a readout from luciferase-based reporter gene assays and pro...

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Section: Tox21 Chemical Librarymentioning

confidence: 99%

High-Throughput Screening to Predict Chemical-Assay Interference

Borrel

Huang

Sakamuru

et al. 2020

Sci Rep

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“…Because of requirements in coating products, the coatings industry has following the lead of other industrial sectors (such as pharmaceuticals), which have begun to develop high-flow systems that incorporate computer simulation [39,[42][43][44]. The development of laboratory equipment increases test speeds and thereby enables a higher number of measurements performed in a specific period.…”

Section: Process Of Coatings Development (As a Research Fundamental)mentioning

confidence: 99%

Reducing Laboratory Test Waste in the Coating Development Process

Urh¹,

Senegačnik²,

Kern³

et al. 2020

Pol. J. Environ. Stud.

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Manufacturers in the coating industry are faced with challenges of increasing magnitude. On the one hand, customers are demanding coatings that ensure ever more effective protection of the substrate but, at the same time, meet the relevant aesthetic criteria (brilliance, colour, etc.). On the other hand, environmental protection requirements are being tightened constantly. Therefore, the use of some substances that increase the effectiveness of coatings are being discontinued or heavily restricted [1, 2]. The third important aspect is, of course, economic: a manufacturer has to have the price of a product in mind all the time. Optimising these factors when developing a product is an extremely demanding task; moreover, manufacturers are faced with heavy competition. For example, in the EU-28 in 2016 there were 3,865 companies involved in the manufacture of paints, lacquers and related coatings, printer inks and body fillers [3]. Coatings, like some other products (e.g., cleaning agents and personal care products), require relatively complicated formulations consisting of ingredients'

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“…The KEMI Market List on the NORMAN Suspect Exchange contains information and associated exposure indexes and hazard scores on 30,748 chemicals (version provided 3 July 2017; further details about these scores provided on the Suspect Exchange). The Chemicals and Products Database contains reported and predicted information on >75,000 chemicals contained in >15,000 consumer products (Dionisio et al, 2018) and is also available through the CompTox Chemistry Dashboard.…”

Section: Regulatory Issuesmentioning

confidence: 99%

The role of analytical chemistry in exposure science: Focus on the aquatic environment

et al. 2019

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h i g h l i g h t s The role of modern analytical chemistry is essential in exposure science. Hyphenation of chromatography and HRMS allows the identification of many organic contaminants in the aquatic environment. Different strategies (target, suspect, non-target) are used for the broad investigation of emerging chemical risks in water. Monitoring programs and risks assessments are normally focused on parent contaminants. Little information exists on occurrence and (eco)toxicological effects of transformation products/metabolites in water.

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The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products

Cited by 163 publications

References 10 publications

High-Throughput Screening to Predict Chemical-Assay Interference

High-Throughput Screening to Predict Chemical-Assay Interference

Reducing Laboratory Test Waste in the Coating Development Process

The role of analytical chemistry in exposure science: Focus on the aquatic environment

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