Toxicity by Descent: A Comparative Approach for Chemical Hazard Assessment

Colbourne, John K.; Shaw, Joseph R.; Sostare, Elena; Rivetti, Claudia; Derelle, Romain; Barnett, Rosemary V.; Campos, Bruno; LaLone, Carlie A.; Viant, Mark R.; Hodges, Geoff

doi:10.2139/ssrn.4085435

Cited by 2 publications

(1 citation statement)

References 88 publications

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“…Taking knowledge from one (or a handful of) species and using the information to predict or infer the effect in another species for which there are no empirical data is termed cross-species extrapolation. Methods developed to inform species extrapolation have more recently relied on advances in bioinformatics and concepts in evolutionary biology to make significant developments in this important area of toxicology (Colbourne et al, 2022;LaLone et al, 2021;Rivetti et al, 2020;van den Berg et al, 2021). These advances contribute to addressing the complex challenge of predicting chemical susceptibility across species, which ultimately will need to consider factors beyond pathway conservation including stressor exposure, organism life stage, life history, and so on.…”

Section: Introductionmentioning

confidence: 99%

From Protein Sequence to Structure: The Next Frontier in Cross‐Species Extrapolation for Chemical Safety Evaluations

LaLone

Blatz

Jensen

et al. 2023

Enviro Toxic and Chemistry

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Computational screening for potentially bioactive molecules using advanced molecular modeling approaches including molecular docking and molecular dynamic simulation is mainstream in certain fields like drug discovery. Significant advances in computationally predicting protein structures from sequence information have also expanded the availability of structures for nonmodel species. Therefore, the objective of the present study was to develop an analysis pipeline to harness the power of these bioinformatics approaches for cross-species extrapolation for evaluating chemical safety. The Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS) tool compares protein-sequence similarity across species for conservation of known chemical targets, providing an initial line of evidence for extrapolation of toxicity knowledge. However, with the development of structural models from tools like the Iterative Threading ASSEmbly Refinement (ITASSER), analyses of protein structural conservation can be included to add further lines of evidence and generate protein models across species. Models generated through such a pipeline could then be used for advanced molecular modeling approaches in the context of species extrapolation. Two case examples illustrating this pipeline from SeqAPASS sequences to I-TASSERgenerated protein structures were created for human liver fatty acid-binding protein (LFABP) and androgen receptor (AR). Ninety-nine LFABP and 268 AR protein models representing diverse species were generated and analyzed for conservation using template modeling (TM)-align. The results from the structural comparisons were in line with the sequence-based SeqAPASS workflow, adding further evidence of LFABL and AR conservation across vertebrate species. The present study lays the foundation for expanding the capabilities of the web-based SeqAPASS tool to include structural comparisons for species extrapolation, facilitating more rapid and efficient toxicological assessments among species with limited or no existing toxicity data.

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Section: Introductionmentioning

confidence: 99%

From Protein Sequence to Structure: The Next Frontier in Cross‐Species Extrapolation for Chemical Safety Evaluations

LaLone

Blatz

Jensen

et al. 2023

Enviro Toxic and Chemistry

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Eliminating the Occurrence and Consequences of Toxic Release in Petrochemical Industry through Intervention of Safety Engineering Tools

Pravin Tathod,

Sumit Yadav

2024

IJARSCT

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The aim in this project is to analyze the risk associated with different toxic releases which is occurring in the chemical industry and to minimize its release using safety engineering tool in order to make the working environment safer. The sector of petrochemical industries is very important and have specific place in our country. Since the beginning, the Indian petrochemical industry has shown an enviable growth rate. This industry also contributes largely to the economy of the country and the growth and development of manufacturing industry as well. Petrochemical industry has a high risk of toxic release. The main causes of accidents are the chemical splashes which can occur for instance when a pipe or a tank burst under pressure or during disassembling operations of pipes or valves. There are a number of ways of toxic release at each and every process of petrochemical industry. We have identified the way in each process of the petrochemical industry. We have taken H2S as toxic gas and performed analysis, with the help of Bowtie methodology. Result obtained by evaluating various processes in petrochemical industry, we found that H2S can be released in three major sections i.e. transportation, storage and processing units. Using bowtie method, resolutions has been done to decrease or eliminate the possibilities of leakage of H2S

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Toxicity by Descent: A Comparative Approach for Chemical Hazard Assessment

Cited by 2 publications

References 88 publications

From Protein Sequence to Structure: The Next Frontier in Cross‐Species Extrapolation for Chemical Safety Evaluations

From Protein Sequence to Structure: The Next Frontier in Cross‐Species Extrapolation for Chemical Safety Evaluations

Eliminating the Occurrence and Consequences of Toxic Release in Petrochemical Industry through Intervention of Safety Engineering Tools

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