Applications of computational toxicology methods at the Agency for Toxic Substances and Disease Registry

El‐Masri, Hisham A.; Mumtaz, Moiz; Choudhary, Gangadhar; Cibulas, William; Rosa, Christopher T. De

doi:10.1078/1438-4639-00130

Cited by 34 publications

(10 citation statements)

References 11 publications

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“…(Q)SAR methods are widely used by academia, pharmaceutical, agrochemical, food, and other industries. They are also used by regulatory and advisory government bodies as a decision support tool to fill data gaps in the toxicity database of a chemical (El-Masri et al 2002). The information thus generated provides fundamental insights into the toxicity profile of the chemical.…”

Section: Application Of Quantitative Structure-activity Relationship mentioning

confidence: 99%

“…Therefore, the socioeconomic cost can be immense. For the past two decades, a significant effort has been dedicated to devising alternatives to laboratory testing, including computational toxicology methods in the areas of hazard identification, toxicity evaluation, and risk characterization (El-Masri et al 2002). Computational toxicology transfers latest advances in toxicology, chemistry, physics, and biology into the virtual reality by using state-of-theart computer technologies to improve the community's ability to assess the health risk associated with exposures to hazardous substances.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Computational Toxicology Methods in Public Health Practice

Demchuk¹,

Ruíz²,

Wilson³

et al. 2008

Toxicology Mechanisms and Methods

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Hazard identification and health risk assessment traditionally rely on results of experimental testing in laboratory animals. It is a lengthy and expensive process, which at the end still involves large uncertainty because the sensitivity of animals is unequal to the sensitivity of humans. The Agency for Toxic Substances and Disease Registry (ATSDR) Computational Toxicology and Method Development Laboratory develops and applies advanced computational models that augment the traditional toxicological approach with multilevel cross-extrapolation techniques. On the one hand, these techniques help to reduce the uncertainty associated with experimental testing, and on the other, they encompass yet untested chemicals, which otherwise would be left out of public health assessment. Computational models also improve understanding of the mode of action of toxic agents, and fundamental mechanisms by which they may cause injury to the people. The improved knowledge is incorporated in scientific health guidance documents of the Agency, including the Toxicological Profiles, which are used as the basis for scientifically defensible public health assessments.

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Section: Application Of Quantitative Structure-activity Relationship mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Computational Toxicology Methods in Public Health Practice

Demchuk¹,

Ruíz²,

Wilson³

et al. 2008

Toxicology Mechanisms and Methods

Self Cite

View full text Add to dashboard Cite

show abstract

“…The national average range of PCBs in serum is 4–7 μ g/L, but the serum levels of some of its residents ranged between 76.3 and 187.5 μ g/L [10]. The major human exposure to PCBs is through ingestion of contaminated food.…”

Section: Site-specific Assessment Integrating Pbpk/qsar Modelingmentioning

confidence: 99%

“…Since then, in silico modeling has been applied, where possible, for hazard identification and to determine internal dose through quantitative structure-activity relationship (QSAR), PBPK, PBPK/pharmacodynamic, and biologically based dose-response (BBDR) modeling [10–15]. …”

Section: Introductionmentioning

confidence: 99%

Application of Physiologically Based Pharmacokinetic Models in Chemical Risk Assessment

Mumtaz

Fisher

Blount

et al. 2012

Journal of Toxicology

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Post-exposure risk assessment of chemical and environmental stressors is a public health challenge. Linking exposure to health outcomes is a 4-step process: exposure assessment, hazard identification, dose response assessment, and risk characterization. This process is increasingly adopting “in silico” tools such as physiologically based pharmacokinetic (PBPK) models to fine-tune exposure assessments and determine internal doses in target organs/tissues. Many excellent PBPK models have been developed. But most, because of their scientific sophistication, have found limited field application—health assessors rarely use them. Over the years, government agencies, stakeholders/partners, and the scientific community have attempted to use these models or their underlying principles in combination with other practical procedures. During the past two decades, through cooperative agreements and contracts at several research and higher education institutions, ATSDR funded translational research has encouraged the use of various types of models. Such collaborative efforts have led to the development and use of transparent and user-friendly models. The “human PBPK model toolkit” is one such project. While not necessarily state of the art, this toolkit is sufficiently accurate for screening purposes. Highlighted in this paper are some selected examples of environmental and occupational exposure assessments of chemicals and their mixtures.

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“…In 1998, the ATSDR established a computational toxicology laboratory and initiated efforts to use physiologically based pharmacokinetic models, benchmark dose models, and QSARs (El-Masri et al 2002). The ATSDR uses two commercial computational toxicology models to make toxicity predictions based on QSARs.…”

Section: Use Of Qsars In International Decision-making Framework To mentioning

confidence: 99%

Use of QSARs in international decision-making frameworks to predict health effects of chemical substances.

Cronin

Jaworska

Walker

et al. 2003

Environ Health Perspect

248

122

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This article is a review of the use of quantitative (and qualitative) structure-activity relationships (QSARs and SARs) by regulatory agencies and authorities to predict acute toxicity, mutagenicity, carcinogenicity, and other health effects. A number of SAR and QSAR applications, by regulatory agencies and authorities, are reviewed. These include the use of simple QSAR analyses, as well as the use of multivariate QSARs, and a number of different expert system approaches.

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Applications of computational toxicology methods at the Agency for Toxic Substances and Disease Registry

Cited by 34 publications

References 11 publications

Computational Toxicology Methods in Public Health Practice

Computational Toxicology Methods in Public Health Practice

Application of Physiologically Based Pharmacokinetic Models in Chemical Risk Assessment

Use of QSARs in international decision-making frameworks to predict health effects of chemical substances.

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