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CATMoS: Collaborative Acute Toxicity Modeling Suite

BACKGROUND: Humans are exposed to tens of thousands of chemical substances that need to be assessed for their potential toxicity. Acute systemic toxicity testing serves as the basis for regulatory hazard classification, labeling, and risk management. However, it is cost- and time-prohibitive to eval...

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Autores principales: Mansouri, Kamel, Karmaus, Agnes L., Fitzpatrick, Jeremy, Patlewicz, Grace, Pradeep, Prachi, Alberga, Domenico, Alepee, Nathalie, Allen, Timothy E.H., Allen, Dave, Alves, Vinicius M., Andrade, Carolina H., Auernhammer, Tyler R., Ballabio, Davide, Bell, Shannon, Benfenati, Emilio, Bhattacharya, Sudin, Bastos, Joyce V., Boyd, Stephen, Brown, J.B., Capuzzi, Stephen J., Chushak, Yaroslav, Ciallella, Heather, Clark, Alex M., Consonni, Viviana, Daga, Pankaj R., Ekins, Sean, Farag, Sherif, Fedorov, Maxim, Fourches, Denis, Gadaleta, Domenico, Gao, Feng, Gearhart, Jeffery M., Goh, Garett, Goodman, Jonathan M., Grisoni, Francesca, Grulke, Christopher M., Hartung, Thomas, Hirn, Matthew, Karpov, Pavel, Korotcov, Alexandru, Lavado, Giovanna J., Lawless, Michael, Li, Xinhao, Luechtefeld, Thomas, Lunghini, Filippo, Mangiatordi, Giuseppe F., Marcou, Gilles, Marsh, Dan, Martin, Todd, Mauri, Andrea, Muratov, Eugene N., Myatt, Glenn J., Nguyen, Dac-Trung, Nicolotti, Orazio, Note, Reine, Pande, Paritosh, Parks, Amanda K., Peryea, Tyler, Polash, Ahsan H., Rallo, Robert, Roncaglioni, Alessandra, Rowlands, Craig, Ruiz, Patricia, Russo, Daniel P., Sayed, Ahmed, Sayre, Risa, Sheils, Timothy, Siegel, Charles, Silva, Arthur C., Simeonov, Anton, Sosnin, Sergey, Southall, Noel, Strickland, Judy, Tang, Yun, Teppen, Brian, Tetko, Igor V., Thomas, Dennis, Tkachenko, Valery, Todeschini, Roberto, Toma, Cosimo, Tripodi, Ignacio, Trisciuzzi, Daniela, Tropsha, Alexander, Varnek, Alexandre, Vukovic, Kristijan, Wang, Zhongyu, Wang, Liguo, Waters, Katrina M., Wedlake, Andrew J., Wijeyesakere, Sanjeeva J., Wilson, Dan, Xiao, Zijun, Yang, Hongbin, Zahoranszky-Kohalmi, Gergely, Zakharov, Alexey V., Zhang, Fagen F., Zhang, Zhen, Zhao, Tongan, Zhu, Hao, Zorn, Kimberley M., Casey, Warren, Kleinstreuer, Nicole C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Environmental Health Perspectives 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8086800/
https://www.ncbi.nlm.nih.gov/pubmed/33929906
http://dx.doi.org/10.1289/EHP8495
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author Mansouri, Kamel
Karmaus, Agnes L.
Fitzpatrick, Jeremy
Patlewicz, Grace
Pradeep, Prachi
Alberga, Domenico
Alepee, Nathalie
Allen, Timothy E.H.
Allen, Dave
Alves, Vinicius M.
Andrade, Carolina H.
Auernhammer, Tyler R.
Ballabio, Davide
Bell, Shannon
Benfenati, Emilio
Bhattacharya, Sudin
Bastos, Joyce V.
Boyd, Stephen
Brown, J.B.
Capuzzi, Stephen J.
Chushak, Yaroslav
Ciallella, Heather
Clark, Alex M.
Consonni, Viviana
Daga, Pankaj R.
Ekins, Sean
Farag, Sherif
Fedorov, Maxim
Fourches, Denis
Gadaleta, Domenico
Gao, Feng
Gearhart, Jeffery M.
Goh, Garett
Goodman, Jonathan M.
Grisoni, Francesca
Grulke, Christopher M.
Hartung, Thomas
Hirn, Matthew
Karpov, Pavel
Korotcov, Alexandru
Lavado, Giovanna J.
Lawless, Michael
Li, Xinhao
Luechtefeld, Thomas
Lunghini, Filippo
Mangiatordi, Giuseppe F.
Marcou, Gilles
Marsh, Dan
Martin, Todd
Mauri, Andrea
Muratov, Eugene N.
Myatt, Glenn J.
Nguyen, Dac-Trung
Nicolotti, Orazio
Note, Reine
Pande, Paritosh
Parks, Amanda K.
Peryea, Tyler
Polash, Ahsan H.
Rallo, Robert
Roncaglioni, Alessandra
Rowlands, Craig
Ruiz, Patricia
Russo, Daniel P.
Sayed, Ahmed
Sayre, Risa
Sheils, Timothy
Siegel, Charles
Silva, Arthur C.
Simeonov, Anton
Sosnin, Sergey
Southall, Noel
Strickland, Judy
Tang, Yun
Teppen, Brian
Tetko, Igor V.
Thomas, Dennis
Tkachenko, Valery
Todeschini, Roberto
Toma, Cosimo
Tripodi, Ignacio
Trisciuzzi, Daniela
Tropsha, Alexander
Varnek, Alexandre
Vukovic, Kristijan
Wang, Zhongyu
Wang, Liguo
Waters, Katrina M.
Wedlake, Andrew J.
Wijeyesakere, Sanjeeva J.
Wilson, Dan
Xiao, Zijun
Yang, Hongbin
Zahoranszky-Kohalmi, Gergely
Zakharov, Alexey V.
Zhang, Fagen F.
Zhang, Zhen
Zhao, Tongan
Zhu, Hao
Zorn, Kimberley M.
Casey, Warren
Kleinstreuer, Nicole C.
author_facet Mansouri, Kamel
Karmaus, Agnes L.
Fitzpatrick, Jeremy
Patlewicz, Grace
Pradeep, Prachi
Alberga, Domenico
Alepee, Nathalie
Allen, Timothy E.H.
Allen, Dave
Alves, Vinicius M.
Andrade, Carolina H.
Auernhammer, Tyler R.
Ballabio, Davide
Bell, Shannon
Benfenati, Emilio
Bhattacharya, Sudin
Bastos, Joyce V.
Boyd, Stephen
Brown, J.B.
Capuzzi, Stephen J.
Chushak, Yaroslav
Ciallella, Heather
Clark, Alex M.
Consonni, Viviana
Daga, Pankaj R.
Ekins, Sean
Farag, Sherif
Fedorov, Maxim
Fourches, Denis
Gadaleta, Domenico
Gao, Feng
Gearhart, Jeffery M.
Goh, Garett
Goodman, Jonathan M.
Grisoni, Francesca
Grulke, Christopher M.
Hartung, Thomas
Hirn, Matthew
Karpov, Pavel
Korotcov, Alexandru
Lavado, Giovanna J.
Lawless, Michael
Li, Xinhao
Luechtefeld, Thomas
Lunghini, Filippo
Mangiatordi, Giuseppe F.
Marcou, Gilles
Marsh, Dan
Martin, Todd
Mauri, Andrea
Muratov, Eugene N.
Myatt, Glenn J.
Nguyen, Dac-Trung
Nicolotti, Orazio
Note, Reine
Pande, Paritosh
Parks, Amanda K.
Peryea, Tyler
Polash, Ahsan H.
Rallo, Robert
Roncaglioni, Alessandra
Rowlands, Craig
Ruiz, Patricia
Russo, Daniel P.
Sayed, Ahmed
Sayre, Risa
Sheils, Timothy
Siegel, Charles
Silva, Arthur C.
Simeonov, Anton
Sosnin, Sergey
Southall, Noel
Strickland, Judy
Tang, Yun
Teppen, Brian
Tetko, Igor V.
Thomas, Dennis
Tkachenko, Valery
Todeschini, Roberto
Toma, Cosimo
Tripodi, Ignacio
Trisciuzzi, Daniela
Tropsha, Alexander
Varnek, Alexandre
Vukovic, Kristijan
Wang, Zhongyu
Wang, Liguo
Waters, Katrina M.
Wedlake, Andrew J.
Wijeyesakere, Sanjeeva J.
Wilson, Dan
Xiao, Zijun
Yang, Hongbin
Zahoranszky-Kohalmi, Gergely
Zakharov, Alexey V.
Zhang, Fagen F.
Zhang, Zhen
Zhao, Tongan
Zhu, Hao
Zorn, Kimberley M.
Casey, Warren
Kleinstreuer, Nicole C.
author_sort Mansouri, Kamel
collection PubMed
description BACKGROUND: Humans are exposed to tens of thousands of chemical substances that need to be assessed for their potential toxicity. Acute systemic toxicity testing serves as the basis for regulatory hazard classification, labeling, and risk management. However, it is cost- and time-prohibitive to evaluate all new and existing chemicals using traditional rodent acute toxicity tests. In silico models built using existing data facilitate rapid acute toxicity predictions without using animals. OBJECTIVES: The U.S. Interagency Coordinating Committee on the Validation of Alternative Methods (ICCVAM) Acute Toxicity Workgroup organized an international collaboration to develop in silico models for predicting acute oral toxicity based on five different end points: Lethal Dose 50 ([Formula: see text] value, U.S. Environmental Protection Agency hazard (four) categories, Globally Harmonized System for Classification and Labeling hazard (five) categories, very toxic chemicals [[Formula: see text] ([Formula: see text])], and nontoxic chemicals ([Formula: see text]). METHODS: An acute oral toxicity data inventory for 11,992 chemicals was compiled, split into training and evaluation sets, and made available to 35 participating international research groups that submitted a total of 139 predictive models. Predictions that fell within the applicability domains of the submitted models were evaluated using external validation sets. These were then combined into consensus models to leverage strengths of individual approaches. RESULTS: The resulting consensus predictions, which leverage the collective strengths of each individual model, form the Collaborative Acute Toxicity Modeling Suite (CATMoS). CATMoS demonstrated high performance in terms of accuracy and robustness when compared with in vivo results. DISCUSSION: CATMoS is being evaluated by regulatory agencies for its utility and applicability as a potential replacement for in vivo rat acute oral toxicity studies. CATMoS predictions for more than 800,000 chemicals have been made available via the National Toxicology Program’s Integrated Chemical Environment tools and data sets (ice.ntp.niehs.nih.gov). The models are also implemented in a free, standalone, open-source tool, OPERA, which allows predictions of new and untested chemicals to be made. https://doi.org/10.1289/EHP8495
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spelling pubmed-80868002021-05-03 CATMoS: Collaborative Acute Toxicity Modeling Suite Mansouri, Kamel Karmaus, Agnes L. Fitzpatrick, Jeremy Patlewicz, Grace Pradeep, Prachi Alberga, Domenico Alepee, Nathalie Allen, Timothy E.H. Allen, Dave Alves, Vinicius M. Andrade, Carolina H. Auernhammer, Tyler R. Ballabio, Davide Bell, Shannon Benfenati, Emilio Bhattacharya, Sudin Bastos, Joyce V. Boyd, Stephen Brown, J.B. Capuzzi, Stephen J. Chushak, Yaroslav Ciallella, Heather Clark, Alex M. Consonni, Viviana Daga, Pankaj R. Ekins, Sean Farag, Sherif Fedorov, Maxim Fourches, Denis Gadaleta, Domenico Gao, Feng Gearhart, Jeffery M. Goh, Garett Goodman, Jonathan M. Grisoni, Francesca Grulke, Christopher M. Hartung, Thomas Hirn, Matthew Karpov, Pavel Korotcov, Alexandru Lavado, Giovanna J. Lawless, Michael Li, Xinhao Luechtefeld, Thomas Lunghini, Filippo Mangiatordi, Giuseppe F. Marcou, Gilles Marsh, Dan Martin, Todd Mauri, Andrea Muratov, Eugene N. Myatt, Glenn J. Nguyen, Dac-Trung Nicolotti, Orazio Note, Reine Pande, Paritosh Parks, Amanda K. Peryea, Tyler Polash, Ahsan H. Rallo, Robert Roncaglioni, Alessandra Rowlands, Craig Ruiz, Patricia Russo, Daniel P. Sayed, Ahmed Sayre, Risa Sheils, Timothy Siegel, Charles Silva, Arthur C. Simeonov, Anton Sosnin, Sergey Southall, Noel Strickland, Judy Tang, Yun Teppen, Brian Tetko, Igor V. Thomas, Dennis Tkachenko, Valery Todeschini, Roberto Toma, Cosimo Tripodi, Ignacio Trisciuzzi, Daniela Tropsha, Alexander Varnek, Alexandre Vukovic, Kristijan Wang, Zhongyu Wang, Liguo Waters, Katrina M. Wedlake, Andrew J. Wijeyesakere, Sanjeeva J. Wilson, Dan Xiao, Zijun Yang, Hongbin Zahoranszky-Kohalmi, Gergely Zakharov, Alexey V. Zhang, Fagen F. Zhang, Zhen Zhao, Tongan Zhu, Hao Zorn, Kimberley M. Casey, Warren Kleinstreuer, Nicole C. Environ Health Perspect Research BACKGROUND: Humans are exposed to tens of thousands of chemical substances that need to be assessed for their potential toxicity. Acute systemic toxicity testing serves as the basis for regulatory hazard classification, labeling, and risk management. However, it is cost- and time-prohibitive to evaluate all new and existing chemicals using traditional rodent acute toxicity tests. In silico models built using existing data facilitate rapid acute toxicity predictions without using animals. OBJECTIVES: The U.S. Interagency Coordinating Committee on the Validation of Alternative Methods (ICCVAM) Acute Toxicity Workgroup organized an international collaboration to develop in silico models for predicting acute oral toxicity based on five different end points: Lethal Dose 50 ([Formula: see text] value, U.S. Environmental Protection Agency hazard (four) categories, Globally Harmonized System for Classification and Labeling hazard (five) categories, very toxic chemicals [[Formula: see text] ([Formula: see text])], and nontoxic chemicals ([Formula: see text]). METHODS: An acute oral toxicity data inventory for 11,992 chemicals was compiled, split into training and evaluation sets, and made available to 35 participating international research groups that submitted a total of 139 predictive models. Predictions that fell within the applicability domains of the submitted models were evaluated using external validation sets. These were then combined into consensus models to leverage strengths of individual approaches. RESULTS: The resulting consensus predictions, which leverage the collective strengths of each individual model, form the Collaborative Acute Toxicity Modeling Suite (CATMoS). CATMoS demonstrated high performance in terms of accuracy and robustness when compared with in vivo results. DISCUSSION: CATMoS is being evaluated by regulatory agencies for its utility and applicability as a potential replacement for in vivo rat acute oral toxicity studies. CATMoS predictions for more than 800,000 chemicals have been made available via the National Toxicology Program’s Integrated Chemical Environment tools and data sets (ice.ntp.niehs.nih.gov). The models are also implemented in a free, standalone, open-source tool, OPERA, which allows predictions of new and untested chemicals to be made. https://doi.org/10.1289/EHP8495 Environmental Health Perspectives 2021-04-30 /pmc/articles/PMC8086800/ /pubmed/33929906 http://dx.doi.org/10.1289/EHP8495 Text en https://ehp.niehs.nih.gov/about-ehp/licenseEHP is an open-access journal published with support from the National Institute of Environmental Health Sciences, National Institutes of Health. All content is public domain unless otherwise noted.
spellingShingle Research
Mansouri, Kamel
Karmaus, Agnes L.
Fitzpatrick, Jeremy
Patlewicz, Grace
Pradeep, Prachi
Alberga, Domenico
Alepee, Nathalie
Allen, Timothy E.H.
Allen, Dave
Alves, Vinicius M.
Andrade, Carolina H.
Auernhammer, Tyler R.
Ballabio, Davide
Bell, Shannon
Benfenati, Emilio
Bhattacharya, Sudin
Bastos, Joyce V.
Boyd, Stephen
Brown, J.B.
Capuzzi, Stephen J.
Chushak, Yaroslav
Ciallella, Heather
Clark, Alex M.
Consonni, Viviana
Daga, Pankaj R.
Ekins, Sean
Farag, Sherif
Fedorov, Maxim
Fourches, Denis
Gadaleta, Domenico
Gao, Feng
Gearhart, Jeffery M.
Goh, Garett
Goodman, Jonathan M.
Grisoni, Francesca
Grulke, Christopher M.
Hartung, Thomas
Hirn, Matthew
Karpov, Pavel
Korotcov, Alexandru
Lavado, Giovanna J.
Lawless, Michael
Li, Xinhao
Luechtefeld, Thomas
Lunghini, Filippo
Mangiatordi, Giuseppe F.
Marcou, Gilles
Marsh, Dan
Martin, Todd
Mauri, Andrea
Muratov, Eugene N.
Myatt, Glenn J.
Nguyen, Dac-Trung
Nicolotti, Orazio
Note, Reine
Pande, Paritosh
Parks, Amanda K.
Peryea, Tyler
Polash, Ahsan H.
Rallo, Robert
Roncaglioni, Alessandra
Rowlands, Craig
Ruiz, Patricia
Russo, Daniel P.
Sayed, Ahmed
Sayre, Risa
Sheils, Timothy
Siegel, Charles
Silva, Arthur C.
Simeonov, Anton
Sosnin, Sergey
Southall, Noel
Strickland, Judy
Tang, Yun
Teppen, Brian
Tetko, Igor V.
Thomas, Dennis
Tkachenko, Valery
Todeschini, Roberto
Toma, Cosimo
Tripodi, Ignacio
Trisciuzzi, Daniela
Tropsha, Alexander
Varnek, Alexandre
Vukovic, Kristijan
Wang, Zhongyu
Wang, Liguo
Waters, Katrina M.
Wedlake, Andrew J.
Wijeyesakere, Sanjeeva J.
Wilson, Dan
Xiao, Zijun
Yang, Hongbin
Zahoranszky-Kohalmi, Gergely
Zakharov, Alexey V.
Zhang, Fagen F.
Zhang, Zhen
Zhao, Tongan
Zhu, Hao
Zorn, Kimberley M.
Casey, Warren
Kleinstreuer, Nicole C.
CATMoS: Collaborative Acute Toxicity Modeling Suite
title CATMoS: Collaborative Acute Toxicity Modeling Suite
title_full CATMoS: Collaborative Acute Toxicity Modeling Suite
title_fullStr CATMoS: Collaborative Acute Toxicity Modeling Suite
title_full_unstemmed CATMoS: Collaborative Acute Toxicity Modeling Suite
title_short CATMoS: Collaborative Acute Toxicity Modeling Suite
title_sort catmos: collaborative acute toxicity modeling suite
topic Research
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8086800/
https://www.ncbi.nlm.nih.gov/pubmed/33929906
http://dx.doi.org/10.1289/EHP8495
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