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1. Characterizing Chemical Exposure Trends from NHANES Urinary Biomonitoring Data

Author

Stanfield, Zachary, Setzer, R. Woodrow, Hull, Victoria, Sayre, Risa R., Isaacs, Kristin K., and Wambaugh, John F.

Subjects
United States. Government Accountability Office -- Surveys, United States. Centers for Disease Control and Prevention -- Surveys, United States. Environmental Protection Agency -- Surveys, Health surveys -- Surveys, Metabolites -- Surveys, Marketing research -- Surveys, Biological monitoring -- Surveys, Environmental issues, Health
Abstract

Background: Xenobiotic metabolites are widely present in human urine and can indicate recent exposure to environmental chemicals. Proper inference of which chemicals contribute to these metabolites can inform human exposure and risk. Furthermore, longitudinal biomonitoring studies provide insight into how chemical exposures change over time. OBJECTIVES: We constructed an exposure landscape for as many human-exposure relevant chemicals over as large a time span as possible to characterize exposure trends across demographic groups and chemical types. Methods: We analyzed urine data of nine 2-y cohorts (1999-2016) from the National Health and Nutrition Examination Survey (NHANES). Chemical daily intake rates (in milligrams per kilogram bodyweight per day) were inferred, using the R package bayesmarker, from metabolite concentrations in each cohort individually to identify exposure trends. Trends for metabolites and parents were clustered to find chemicals with similar exposure patterns. Exposure variation by age, gender, and body mass index were also assessed. Results: Intake rates for 179 parent chemicals were inferred from 151 metabolites (96 measured in five or more cohorts). Seventeen metabolites and 44 parent chemicals exhibited fold-changes [greater than or equal to]10 between any two cohorts (deltamethrin, di- n- octyl phthalate, and di-isononyl phthalate had the greatest exposure increases). Di-2-ethylhexyl phthalate intake began decreasing in 2007, whereas both di-isobutyl and di- isononyl phthalate began increasing shortly before. Intake for four parabens was markedly higher in females, especially reproductive-age females, compared with males and children. Cadmium and arsenobetaine exhibited higher exposure for individuals >65 years of age and lower for individuals Discussion: With appropriate analysis, NHANES indicates trends in chemical exposures over the past two decades. Decreases in exposure are observable as the result of regulatory action, with some being accompanied by increases in replacement chemicals. Age- and gender-specific variations in exposure were observed for multiple chemicals. Continued estimation of demographic-specific exposures is needed to both monitor and identify potential vulnerable populations. https://doi.org/10.1289/EHP12188, Introduction Human biomonitoring studies make up an important area of exposure science that aids in public health assessments. Chemical metabolites or biomarkers are measured by collecting biological samples, typically blood/serum [...]

Published
2024
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3. A Comparison of In Vitro Points of Departure with Human Blood Levels for Per- and Polyfluoroalkyl Substances (PFAS).

Author

Judson, Richard S., Smith, Doris, DeVito, Michael, Wambaugh, John F., Wetmore, Barbara A., Paul Friedman, Katie, Patlewicz, Grace, Thomas, Russell S., Sayre, Risa R., Olker, Jennifer H., Degitz, Sigmund, Padilla, Stephanie, Harrill, Joshua A., Shafer, Timothy, and Carstens, Kelly E.

Subjects
FLUOROALKYL compounds, PERFLUOROOCTANOIC acid, IN vivo toxicity testing, SULFONIC acids, HUMAN ecology
Abstract

Per- and polyfluoroalkyl substances (PFAS) are widely used, and their fluorinated state contributes to unique uses and stability but also long half-lives in the environment and humans. PFAS have been shown to be toxic, leading to immunosuppression, cancer, and other adverse health outcomes. Only a small fraction of the PFAS in commerce have been evaluated for toxicity using in vivo tests, which leads to a need to prioritize which compounds to examine further. Here, we demonstrate a prioritization approach that combines human biomonitoring data (blood concentrations) with bioactivity data (concentrations at which bioactivity is observed in vitro) for 31 PFAS. The in vitro data are taken from a battery of cell-based assays, mostly run on human cells. The result is a Bioactive Concentration to Blood Concentration Ratio (BCBCR), similar to a margin of exposure (MoE). Chemicals with low BCBCR values could then be prioritized for further risk assessment. Using this method, two of the PFAS, PFOA (Perfluorooctanoic Acid) and PFOS (Perfluorooctane Sulfonic Acid), have BCBCR values < 1 for some populations. An additional 9 PFAS have BCBCR values < 100 for some populations. This study shows a promising approach to screening level risk assessments of compounds such as PFAS that are long-lived in humans and other species. [ABSTRACT FROM AUTHOR]

Published
2024
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6. Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite

Author

Mansouri, Kamel, primary, Karmaus, Agnes L., additional, Fitzpatrick, Jeremy, additional, Patlewicz, Grace, additional, Pradeep, Prachi, additional, Alberga, Domenico, additional, Alepee, Nathalie, additional, Allen, Timothy E.H., additional, Allen, Dave, additional, Alves, Vinicius M., additional, Andrade, Carolina H., additional, Auernhammer, Tyler R., additional, Ballabio, Davide, additional, Bell, Shannon, additional, Benfenati, Emilio, additional, Bhattacharya, Sudin, additional, Bastos, Joyce V., additional, Boyd, Stephen, additional, Brown, J. B., additional, Capuzzi, Stephen J., additional, Chushak, Yaroslav, additional, Ciallella, Heather, additional, Clark, Alex M., additional, Consonni, Viviana, additional, Daga, Pankaj R., additional, Ekins, Sean, additional, Farag, Sherif, additional, Fedorov, Maxim, additional, Fourches, Denis, additional, Gadaleta, Domenico, additional, Gao, Feng, additional, Gearhart, Jeffery M., additional, Goh, Garett, additional, Goodman, Jonathan M., additional, Grisoni, Francesca, additional, Grulke, Christopher M., additional, Hartung, Thomas, additional, Hirn, Matthew, additional, Karpov, Pavel, additional, Korotcov, Alexandru, additional, Lavado, Giovanna J., additional, Lawless, Michael, additional, Li, Xinhao, additional, Luechtefeld, Thomas, additional, Lunghini, Filippo, additional, Mangiatordi, Giuseppe F., additional, Marcou, Gilles, additional, Marsh, Dan, additional, Martin, Todd, additional, Mauri, Andrea, additional, Muratov, Eugene N., additional, Myatt, Glenn J., additional, Nguyen, Dac-Trung, additional, Nicolotti, Orazio, additional, Note, Reine, additional, Pande, Paritosh, additional, Parks, Amanda K., additional, Peryea, Tyler, additional, Polash, Ahsan H., additional, Rallo, Robert, additional, Roncaglioni, Alessandra, additional, Rowlands, Craig, additional, Ruiz, Patricia, additional, Russo, Daniel P., additional, Sayed, Ahmed, additional, Sayre, Risa, additional, Sheils, Timothy, additional, Siegel, Charles, additional, Silva, Arthur C., additional, Simeonov, Anton, additional, Sosnin, Sergey, additional, Southall, Noel, additional, Strickland, Judy, additional, Tang, Yun, additional, Teppen, Brian, additional, Tetko, Igor V., additional, Thomas, Dennis, additional, Tkachenko, Valery, additional, Todeschini, Roberto, additional, Toma, Cosimo, additional, Tripodi, Ignacio, additional, Trisciuzzi, Daniela, additional, Tropsha, Alexander, additional, Varnek, Alexandre, additional, Vukovic, Kristijan, additional, Wang, Zhongyu, additional, Wang, Liguo, additional, Waters, Katrina M., additional, Wedlake, Andrew J., additional, Wijeyesakere, Sanjeeva J., additional, Wilson, Dan, additional, Xiao, Zijun, additional, Yang, Hongbin, additional, Zahoranszky-Kohalmi, Gergely, additional, Zakharov, Alexey V., additional, Zhang, Fagen F., additional, Zhang, Zhen, additional, Zhao, Tongan, additional, Zhu, Hao, additional, Zorn, Kimberley M., additional, Casey, Warren, additional, and Kleinstreuer, Nicole C., additional

Published
2021
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7. CATMoS: Collaborative Acute Toxicity Modeling Suite

Author

Mansouri, K, Karmaus, A, Fitzpatrick, J, Patlewicz, G, Pradeep, P, Alberga, D, Alepee, N, Allen, T, Allen, D, Alves, V, Andrade, C, Auernhammer, T, Ballabio, D, Bell, S, Benfenati, E, Bhattacharya, S, Bastos, J, Boyd, S, Brown, J, Capuzzi, S, Chushak, Y, Ciallella, H, Clark, A, Consonni, V, Daga, P, Ekins, S, Farag, S, Fedorov, M, Fourches, D, Gadaleta, D, Gao, F, Gearhart, J, Goh, G, Goodman, J, Grisoni, F, Grulke, C, Hartung, T, Hirn, M, Karpov, P, Korotcov, A, Lavado, G, Lawless, M, Li, X, Luechtefeld, T, Lunghini, F, Mangiatordi, G, Marcou, G, Marsh, D, Martin, T, Mauri, A, Muratov, E, Myatt, G, Nguyen, D, Nicolotti, O, Note, R, Pande, P, Parks, A, Peryea, T, Polash, A, Rallo, R, Roncaglioni, A, Rowlands, C, Ruiz, P, Russo, D, Sayed, A, Sayre, R, Sheils, T, Siegel, C, Silva, A, Simeonov, A, Sosnin, S, Southall, N, Strickland, J, Tang, Y, Teppen, B, Tetko, I, Thomas, D, Tkachenko, V, Todeschini, R, Toma, C, Tripodi, I, Trisciuzzi, D, Tropsha, A, Varnek, A, Vukovic, K, Wang, Z, Wang, L, Waters, K, Wedlake, A, Wijeyesakere, S, Wilson, D, Xiao, Z, Yang, H, Zahoranszky-Kohalmi, G, Zakharov, A, Zhang, F, Zhang, Z, Zhao, T, Zhu, H, Zorn, K, Casey, W, Kleinstreuer, N, 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, Mansouri, K, Karmaus, A, Fitzpatrick, J, Patlewicz, G, Pradeep, P, Alberga, D, Alepee, N, Allen, T, Allen, D, Alves, V, Andrade, C, Auernhammer, T, Ballabio, D, Bell, S, Benfenati, E, Bhattacharya, S, Bastos, J, Boyd, S, Brown, J, Capuzzi, S, Chushak, Y, Ciallella, H, Clark, A, Consonni, V, Daga, P, Ekins, S, Farag, S, Fedorov, M, Fourches, D, Gadaleta, D, Gao, F, Gearhart, J, Goh, G, Goodman, J, Grisoni, F, Grulke, C, Hartung, T, Hirn, M, Karpov, P, Korotcov, A, Lavado, G, Lawless, M, Li, X, Luechtefeld, T, Lunghini, F, Mangiatordi, G, Marcou, G, Marsh, D, Martin, T, Mauri, A, Muratov, E, Myatt, G, Nguyen, D, Nicolotti, O, Note, R, Pande, P, Parks, A, Peryea, T, Polash, A, Rallo, R, Roncaglioni, A, Rowlands, C, Ruiz, P, Russo, D, Sayed, A, Sayre, R, Sheils, T, Siegel, C, Silva, A, Simeonov, A, Sosnin, S, Southall, N, Strickland, J, Tang, Y, Teppen, B, Tetko, I, Thomas, D, Tkachenko, V, Todeschini, R, Toma, C, Tripodi, I, Trisciuzzi, D, Tropsha, A, Varnek, A, Vukovic, K, Wang, Z, Wang, L, Waters, K, Wedlake, A, Wijeyesakere, S, Wilson, D, Xiao, Z, Yang, H, Zahoranszky-Kohalmi, G, Zakharov, A, Zhang, F, Zhang, Z, Zhao, T, Zhu, H, Zorn, K, Casey, W, Kleinstreuer, N, 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, and Kleinstreuer, Nicole C

Abstract

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 silica models built using existing data facilitate rapid acute tox- icity predictions without using animals. Objkctivks: The U.S. Interagency Coordinating Committee on the Validation of Alternative Methods (ICCVAM) Acute Toxicity Workgroup organ- ized an international collaboration to develop in silica models for predicting acute oral toxicity based on five different end points: Lethal Dose 50 (LD50 value, U.S. Environmental Protection Agency hazard (four) categories, Globally Harmonized System for Classification and Labeling hazard (five) categories, very toxic chemicals [LD50 (LD50 ≤ 50 mg/kg)], and nontoxic chemicals (LD50 > 2,000 mg/kg). Mkthods: 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 viva results. Discussion: CATMoS is being evaluated by regulatory agencies for its utility and applicability as a potential replacement for in viva rat acute oral toxicity studies. CATMoS predictions for more than 800,000 chemica

Published
2021

8. CATMoS: Collaborative Acute Toxicity Modeling Suite

Author

Mansouri, Kamel, primary, Karmaus, Agnes L., additional, Fitzpatrick, Jeremy, additional, Patlewicz, Grace, additional, Pradeep, Prachi, additional, Alberga, Domenico, additional, Alepee, Nathalie, additional, Allen, Timothy E.H., additional, Allen, Dave, additional, Alves, Vinicius M., additional, Andrade, Carolina H., additional, Auernhammer, Tyler R., additional, Ballabio, Davide, additional, Bell, Shannon, additional, Benfenati, Emilio, additional, Bhattacharya, Sudin, additional, Bastos, Joyce V., additional, Boyd, Stephen, additional, Brown, J.B., additional, Capuzzi, Stephen J., additional, Chushak, Yaroslav, additional, Ciallella, Heather, additional, Clark, Alex M., additional, Consonni, Viviana, additional, Daga, Pankaj R., additional, Ekins, Sean, additional, Farag, Sherif, additional, Fedorov, Maxim, additional, Fourches, Denis, additional, Gadaleta, Domenico, additional, Gao, Feng, additional, Gearhart, Jeffery M., additional, Goh, Garett, additional, Goodman, Jonathan M., additional, Grisoni, Francesca, additional, Grulke, Christopher M., additional, Hartung, Thomas, additional, Hirn, Matthew, additional, Karpov, Pavel, additional, Korotcov, Alexandru, additional, Lavado, Giovanna J., additional, Lawless, Michael, additional, Li, Xinhao, additional, Luechtefeld, Thomas, additional, Lunghini, Filippo, additional, Mangiatordi, Giuseppe F., additional, Marcou, Gilles, additional, Marsh, Dan, additional, Martin, Todd, additional, Mauri, Andrea, additional, Muratov, Eugene N., additional, Myatt, Glenn J., additional, Nguyen, Dac-Trung, additional, Nicolotti, Orazio, additional, Note, Reine, additional, Pande, Paritosh, additional, Parks, Amanda K., additional, Peryea, Tyler, additional, Polash, Ahsan H., additional, Rallo, Robert, additional, Roncaglioni, Alessandra, additional, Rowlands, Craig, additional, Ruiz, Patricia, additional, Russo, Daniel P., additional, Sayed, Ahmed, additional, Sayre, Risa, additional, Sheils, Timothy, additional, Siegel, Charles, additional, Silva, Arthur C., additional, Simeonov, Anton, additional, Sosnin, Sergey, additional, Southall, Noel, additional, Strickland, Judy, additional, Tang, Yun, additional, Teppen, Brian, additional, Tetko, Igor V., additional, Thomas, Dennis, additional, Tkachenko, Valery, additional, Todeschini, Roberto, additional, Toma, Cosimo, additional, Tripodi, Ignacio, additional, Trisciuzzi, Daniela, additional, Tropsha, Alexander, additional, Varnek, Alexandre, additional, Vukovic, Kristijan, additional, Wang, Zhongyu, additional, Wang, Liguo, additional, Waters, Katrina M., additional, Wedlake, Andrew J., additional, Wijeyesakere, Sanjeeva J., additional, Wilson, Dan, additional, Xiao, Zijun, additional, Yang, Hongbin, additional, Zahoranszky-Kohalmi, Gergely, additional, Zakharov, Alexey V., additional, Zhang, Fagen F., additional, Zhang, Zhen, additional, Zhao, Tongan, additional, Zhu, Hao, additional, Zorn, Kimberley M., additional, Casey, Warren, additional, and Kleinstreuer, Nicole C., additional

Published
2021
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9. Impact of gut permeability on estimation of oral bioavailability for chemicals in commerce and the environment.

Author

Honda GS, Kenyon EM, Davidson-Fritz S, Dinallo R, El Masri H, Korol-Bexell E, Li L, Angus D, Pearce RG, Sayre RR, Strock C, Thomas RS, Wetmore BA, and Wambaugh JF

Abstract

Performance of pharmacokinetic models developed using in vitro-to-in vivo extrapolation (IVIVE) methods may be improved by refining assumptions regarding fraction absorbed (Fabs) through the intestine, a component of oral bioavailability (Fbio). Although in vivo measures of Fabs are often unavailable for non-pharmaceuticals, in vitro measures of apparent permeability (Papp) using the Caco-2 cell line have been highly correlated with Fabs. We measured bidirectional Papp for over 400 non-pharmaceutical chemicals using the Caco-2 assay. A random forest quantitative structure-property relationship (QSPR) model was developed using these and peer-reviewed pharmaceutical data. Both Caco-2 data (R²=0.37) and the QSPR model (R²=0.29) were better at predicting human bioavailability compared to in vivo rat data (R²=0.23). After incorporation into a high throughput toxicokinetics (HTTK) framework for IVIVE, the Caco-2 data were used to estimate in vivo administered equivalent dose (AED) for bioactivity assessed in vitro, The HTTK-predicted plasma steady state concentrations (Css) for IVIVE were revised, with modest changes predicted for poorly absorbed chemicals. Experimental data were evaluated for sources of measurement uncertainty, which were then accounted for using the Monte Carlo method. Revised AEDs were subsequently compared with exposure estimates to evaluate effects on bioactivity:exposure ratios, a surrogate for risk. Only minor changes in the margin between chemical exposure and predicted bioactive doses were observed due to the preponderance of highly absorbed chemicals.

Published
2024
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