Performance evaluation of the GastroPlus^TM software tool for prediction of the toxicokinetic parameters of chemicals

References

• S. Alqahtani, In silico ADME-Tox modeling: Progress and prospects, Expert Opin. Drug Metab. Toxicol. 13 (2017), pp. 1147–1158.
   PubMed Web of Science ®Google Scholar
• D.A. Smith and R.S. Obach, Metabolites in safety testing (MIST): Considerations of mechanisms of toxicity with dose, abundance, and duration of treatment, Chem. Res. Toxicol. 22 (2009), pp. 267–279.
   PubMed Web of Science ®Google Scholar
• S. Coecke, O. Pelkonen, S.B. Leite, U. Bernauer, J.G. Bessems, F.Y. Bois, U. Gundert-Remy, G. Loizou, E. Testai, and J.M. Zaldivar, Toxicokinetics as a key to the integrated toxicity risk assessment based primarily on non-animal approaches, Toxicol. In Vitro 27 (2013), pp. 1570–1577.
   Google Scholar
• A. Punt, A. Peijnenburg, R. Hoogenboom, and H. Bouwmeester, Non-animal approaches for toxicokinetics in risk evaluations of food chemicals, ALTEX 34 (2017), pp. 501–514.
   Google Scholar
• Y. Wang, J. Xing, Y. Xu, N. Zhou, J. Peng, Z. Xiong, X. Liu, X. Luo, C. Luo, K. Chen, M. Zheng, and H. Jiang, In silico ADME/T modelling for rational drug design, Q. Rev. Biophys. 48 (2015), pp. 488–515.
   PubMed Web of Science ®Google Scholar
• F. Cheng, W. Li, G. Liu, and Y. Tang, In silico ADMET prediction: Recent advances, current challenges and future trends, Curr. Top Med. Chem. 13 (2013), pp. 1273–1289.
   PubMed Web of Science ®Google Scholar
• L.C. Bell and J. Wang, Probe ADME and test hypotheses: A PATH beyond clearance in vitro-in vivo correlations in early drug discovery, Expert Opin. Drug Metab. Toxicol. 8 (2012), pp. 1131–1155.
   PubMed Web of Science ®Google Scholar
• A. Tarcsay and G.M. Keseru, In silico site of metabolism prediction of cytochrome P450-mediated biotransformations, Expert Opin. Drug Metab. Toxicol. 7 (2011), pp. 299–312.
   PubMed Web of Science ®Google Scholar
• T. Geerts and Y. Vander Heyden, In silico predictions of ADME-Tox properties: Drug absorption, Comb. Chem. High Throughput Screen. 14 (2011), pp. 339–361.
   PubMed Web of Science ®Google Scholar
• F. Yamashita and M. Hashida, In silico approaches for predicting ADME properties of drugs, Drug Metab. Pharmacokinet. 19 (2004), pp. 327–338.
   Google Scholar
• L. Zhu, Y. Zhang, J. Yang, Y. Wang, J. Zhang, Y. Zhao, and W. Dong, Prediction of the pharmacokinetics and tissue distribution of levofloxacin in humans based on an extrapolated PBPK model, Eur. J. Drug Metab. Pharmacokinet. 41 (2016), pp. 395–402.
   PubMed Web of Science ®Google Scholar
• E. Sjogren, H. Thorn, and C. Tannergren, In silico modeling of gastrointestinal drug absorption: Predictive performance of three physiologically based absorption models, Mol. Pharm. 13 (2016), pp. 1763–1778.
   Google Scholar
• S. Hansmann, A. Darwich, A. Margolskee, L. Aarons, and J. Dressman, Forecasting oral absorption across biopharmaceutics classification system classes with physiologically based pharmacokinetic models, J. Pharm. Pharmacol. 68 (2016), pp. 1501–1515.
   PubMed Web of Science ®Google Scholar
• N. Gobeau, R. Stringer, S. De Buck, T. Tuntland, and B. Faller, Evaluation of the Gastroplus advanced compartmental and transit (ACAT) model in early discovery, Pharm. Res. 33 (2016), pp. 2126–2139.
   Google Scholar
• Y. Yang, P. Manda, N. Pavurala, M.A. Khan, and Y.S. Krishnaiah, Development and validation of in vitro-in vivo correlation (IVIVC) for estradiol transdermal drug delivery systems, J. Control. Release 210 (2015), pp. 58–66.
   PubMed Web of Science ®Google Scholar
• A. Nordmark, A. Andersson, P. Baranczewski, E. Wanag, and L. Stahle, Assessment of interaction potential of AZD2066 using in vitro metabolism tools, physiologically based pharmacokinetic modelling and in vivo cocktail data, Eur. J. Clin. Pharmacol. 70 (2014), pp. 167–178.
   Web of Science ®Google Scholar
• K.L. Gill, I. Gardner, L. Li, and M. Jamei, A bottom-up whole-body physiologically based pharmacokinetic model to mechanistically predict tissue distribution and the rate of subcutaneous absorption of therapeutic proteins, AAPS J. 18 (2016), pp. 156–170.
   Google Scholar
• K. Abduljalil, M. Jamei, A. Rostami-Hodjegan, and T.N. Johnson, Changes in individual drug-independent system parameters during virtual paediatric pharmacokinetic trials: Introducing time-varying physiology into a paediatric PBPK model, AAPS J. 16 (2014), pp. 568–576.
   Google Scholar
• A. Margolskee, A.S. Darwich, X. Pepin, S.M. Pathak, M.B. Bolger, L. Aarons, A. Rostami-Hodjegan, J. Angstenberger, F. Graf, L. Laplanche, T. Muller, S. Carlert, P. Daga, D. Murphy, C. Tannergren, M. Yasin, S. Greschat-Schade, W. Muck, U. Muenster, D. van der Mey, K.J. Frank, R. Lloyd, L. Adriaenssen, J. Bevernage, L. De Zwart, D. Swerts, C. Tistaert, A. Van Den Bergh, A. Van Peer, S. Beato, A.T. Nguyen-Trung, J. Bennett, M. McAllister, M. Wong, P. Zane, C. Ollier, P. Vicat, M. Kolhmann, A. Marker, P. Brun, F. Mazuir, S. Beilles, M. Venczel, X. Boulenc, P. Loos, H. Lennernas, and B. Abrahamsson, IMI - oral biopharmaceutics tools project - evaluation of bottom-up PBPK prediction success part 1: Characterisation of the OrBiTo database of compounds, Eur. J. Pharm. Sci. 96 (2017), pp. 598–609.
   Web of Science ®Google Scholar
• A. Margolskee, A.S. Darwich, X. Pepin, L. Aarons, A. Galetin, A. Rostami-Hodjegan, S. Carlert, M. Hammarberg, C. Hilgendorf, P. Johansson, E. Karlsson, D. Murphy, C. Tannergren, H. Thorn, M. Yasin, F. Mazuir, O. Nicolas, S. Ramusovic, C. Xu, S.M. Pathak, T. Korjamo, J. Laru, J. Malkki, S. Pappinen, J. Tuunainen, J. Dressman, S. Hansmann, E. Kostewicz, H. He, T. Heimbach, F. Wu, C. Hoft, L. Laplanche, Y. Pang, M.B. Bolger, E. Huehn, V. Lukacova, J.M. Mullin, K.X. Szeto, C. Costales, J. Lin, M. McAllister, S. Modi, C. Rotter, M. Varma, M. Wong, A. Mitra, J. Bevernage, J. Biewenga, A. Van Peer, R. Lloyd, C. Shardlow, P. Langguth, I. Mishenzon, M.A. Nguyen, J. Brown, H. Lennernas, B. and Abrahamsson, IMI - Oral biopharmaceutics tools project - Evaluation of bottom-up PBPK prediction success part 2: An introduction to the simulation exercise and overview of results, Eur. J. Pharm. Sci. 96 (2017), pp. 610–625.
   Google Scholar
• A.S. Darwich, A. Margolskee, X. Pepin, L. Aarons, A. Galetin, A. Rostami-Hodjegan, S. Carlert, M. Hammarberg, C. Hilgendorf, P. Johansson, E. Karlsson, D. Murphy, C. Tannergren, H. Thorn, M. Yasin, F. Mazuir, O. Nicolas, S. Ramusovic, C. Xu, S.M. Pathak, T. Korjamo, J. Laru, J. Malkki, S. Pappinen, J. Tuunainen, J. Dressman, S. Hansmann, E. Kostewicz, H. He, T. Heimbach, F. Wu, C. Hoft, Y. Pang, M.B. Bolger, E. Huehn, V. Lukacova, J.M. Mullin, K.X. Szeto, C. Costales, J. Lin, M. McAllister, S. Modi, C. Rotter, M. Varma, M. Wong, A. Mitra, J. Bevernage, J. Biewenga, A. Van Peer, R. Lloyd, C. Shardlow, P. Langguth, I. Mishenzon, M.A. Nguyen, J. Brown, H. Lennernas, and B. Abrahamsson, IMI - Oral biopharmaceutics tools project - Evaluation of bottom-up PBPK prediction success part 3: Identifying gaps in system parameters by analysing In Silico performance across different compound classes, Eur. J. Pharm. Sci. 96 (2017), pp. 626–642.
   Web of Science ®Google Scholar
• J. Mao, T.R. Johnson, Z. Shen, and S. Yamazaki, Prediction of crizotinib-midazolam interaction using the Simcyp population-based simulator: Comparison of CYP3A time-dependent inhibition between human liver microsomes versus hepatocytes, Drug Metab. Dispos. 41 (2013), pp. 343–352.
   PubMed Web of Science ®Google Scholar
• G. Allan, J. Davis, M. Dickins, I. Gardner, T. Jenkins, H. Jones, R. Webster, and H. Westgate, Pre-clinical pharmacokinetics of UK-453,061, a novel non-nucleoside reverse transcriptase inhibitor (NNRTI), and use of in silico physiologically based prediction tools to predict the oral pharmacokinetics of UK-453,061 in man, Xenobiotica 38 (2008), pp. 620–640.
   Google Scholar
• S. Grbic, J. Parojcic, S. Ibric, and Z. Djuric, In vitro-in vivo correlation for gliclazide immediate-release tablets based on mechanistic absorption simulation, AAPS Pharm. Sci. Tech. 12 (2011), pp. 165–171.
   Google Scholar
• S. Honorio Tda, E.C. Pinto, H.V. Rocha, V.S. Esteves, T.C. dos Santos, H.C. Castro, C.R. Rodrigues, V.P. de Sousa, and L.M. Cabral, In vitro-in vivo correlation of efavirenz tablets using GastroPlus(R), AAPS Pharm. Sci. Tech. 14 (2013), pp. 1244–1254.
   Google Scholar
• N.A. Hosea and H.M. Jones, Predicting pharmacokinetic profiles using in silico derived parameters, Mol. Pharm. 10 (2013), pp. 1207–1215.
   Google Scholar
• V. Lukacova, W.S. Woltosz, and M.B. Bolger, Prediction of modified release pharmacokinetics and pharmacodynamics from in vitro, immediate release, and intravenous data, AAPS J. 11 (2009), pp. 323–334.
   Google Scholar
• E.L. Reyner, S. Sevidal, M.A. West, A. Clouser-Roche, S. Freiwald, K. Fenner, M. Ullah, C.A. Lee, and B.J. Smith, In vitro characterization of axitinib interactions with human efflux and hepatic uptake transporters: Implications for disposition and drug interactions, Drug Metab. Dispos. 41 (2013), pp. 1575–1583.
   PubMed Web of Science ®Google Scholar
• F. Sun, L. Lee, Z. Zhang, X. Wang, Q. Yu, X. Duan, and E. Chan, Preclinical pharmacokinetic studies of 3-deazaneplanocin A, a potent epigenetic anticancer agent, and its human pharmacokinetic prediction using GastroPlus, Eur. J Pharm. Sci. 77 (2015), pp. 290–302.
   Web of Science ®Google Scholar
• NIH database, https://chem.nlm.nih.gov/chemidplus/.
   Google Scholar
• N.S. Sipes, J.F. Wambaugh, R. Pearce, S.S. Auerbach, B.A. Wetmore, J.H. Hsieh, A.J. Shapiro, D. Svoboda, M.J. DeVito, and S.S. Ferguson, An intuitive approach for predicting potential human health risk with the tox21 10k library, Environ. Sci. Technol. 51 (2017), pp. 10786–10796.
   PubMed Web of Science ®Google Scholar
• N. Aubert, T. Ameller, and J.J. Legrand, Systemic exposure to parabens: Pharmacokinetics, tissue distribution, excretion balance and plasma metabolites of [14C]-methyl-, propyl- and butylparaben in rats after oral, topical or subcutaneous administration, Food Chem. Toxicol. 50 (2012), pp. 445–454.
   Web of Science ®Google Scholar
• BASF, 14C-Protectol PE (Phenoxyethanol)-Study on the Biokinetics in Rats, BASF study report (2007).
   Google Scholar
• B.K. Bernard, K. Ubukata, R. Mihara, Y. Sato, and H. Nemoto, Studies of the toxicological potential of capsinoids, XI: Pharmacokinetic and tissue distribution study of 14C-dihydrocapsiate and metabolites in rats, Int. J. Toxicol. 29 (2010), pp. 3S–14S.
   Google Scholar
• N. Chen, L. Wen, H. Lau, S. Surapaneni, and G. Kumar, Pharmacokinetics, metabolism and excretion of [(14)C]-lenalidomide following oral administration in healthy male subjects, Cancer Chemother. Pharmacol. 69 (2012), pp. 789–797.
   Web of Science ®Google Scholar
• The Dow Chemical Company, Pharmacokinetics, metabolism and distribution of 14C-Phenol in Fischer 344 rats after gavage, drinking water and inhalation exposure, Dow Study Report (1994).
   Google Scholar
• P.T. Daley-Yates, A.C. Price, J.R. Sisson, A. Pereira, and N. Dallow, Beclomethasone dipropionate: Absolute bioavailability, pharmacokinetics and metabolism following intravenous, oral, intranasal and inhaled administration in man, Br. J. Clin. Pharmacol. 51 (2001), pp. 400–409.
   Web of Science ®Google Scholar
• H. Derendorf, G. Hochhaus, S. Rohatagi, H. Mollmann, J. Barth, H. Sourgens, and M. Erdmann, Pharmacokinetics of triamcinolone acetonide after intravenous, oral, and inhaled administration, J. Clin. Pharmacol. 35 (1995), pp. 302–305.
   Google Scholar
• S.W. Frantz, J.L. Beskitt, M.J. Tallant, L.A. Zourelias, and B. Ballantyne, Pharmacokinetics of ethylene glycol. III. Plasma disposition and metabolic fate after single increasing intravenous, peroral, or percutaneous doses in the male Sprague-Dawley rat, Xenobiotica 26 (1996), pp. 515–539.
   Google Scholar
• S.A. Gannon, T. Johnson, D.L. Nabb, T.L. Serex, R.C. Buck, and S.E. Loveless, Absorption, distribution, metabolism, and excretion of [1-(1)(4)C]-perfluorohexanoate ([(1)(4)C]-PFHx) in rats and mice, Toxicology 283 (2011), pp. 55–62.
   Google Scholar
• J. Gong, J. Gan, J. Caceres-Cortes, L.J. Christopher, V. Arora, E. Masson, D. Williams, J. Pursley, A. Allentoff, M. Lago, S.B. Tran, and R.A. Iyer, Metabolism and disposition of [14C]brivanib alaninate after oral administration to rats, monkeys, and humans, Drug Metab. Dispos. 39 (2011), pp. 891–903.
   PubMed Web of Science ®Google Scholar
• T. Green, C. Swain, J.P. Van Miller, and R.L. Joiner, Absorption, bioavailability, and metabolism of para-nonylphenol in the rat, Regul. Toxicol. Pharmacol. 38 (2003), pp. 43–51.
   Google Scholar
• M. Hoch, J. Wank, I. Kluge, W. Wagner-Redeker, and J. Dingemanse, Disposition and metabolism of setipiprant, a selective oral CRTH2 antagonist, in humans, Drugs R. D. 13 (2013), pp. 253–269.
   Google Scholar
• M. Hoffmann, C. Kasserra, J. Reyes, P. Schafer, J. Kosek, L. Capone, A. Parton, H. Kim-Kang, S. Surapaneni, and G. Kumar, Absorption, metabolism and excretion of [14C]pomalidomide in humans following oral administration, Cancer Chemother. Pharmacol. 71 (2013), pp. 489–501.
   Web of Science ®Google Scholar
• L. Jia, P.E. Noker, L. Coward, G.S. Gorman, M. Protopopova, and J.E. Tomaszewski, Interspecies pharmacokinetics and in vitro metabolism of SQ109, Br. J. Pharmacol. 147 (2006), pp. 476–485.
   Google Scholar
• G.A. Knudsen, J.M. Sanders, A.M. Sadik, and L.S. Birnbaum, Disposition and kinetics of tetrabromobisphenol a in female Wistar Han rats, Toxicol. Rep. 1 (2014), pp. 214–223.
   Google Scholar
• P. Martin, S. Oliver, S.J. Kennedy, E. Partridge, M. Hutchison, D. Clarke, and P. Giles, Pharmacokinetics of vandetanib: Three phase I studies in healthy subjects, Clin. Ther. 34 (2012), pp. 221–237.
   PubMed Web of Science ®Google Scholar
• S.A. Saghir, A.J. Clark, E.L. McClymont, and J.L. Staley, Pharmacokinetics of aminomethylpropanol in rats following oral and a novel dermal study design, Food Chem. Toxicol. 46 (2008), pp. 678–687.
   Web of Science ®Google Scholar
• J.M. Sauer, J. Bao, R.L. Smith, T.D. McClure, M. Mayersohn, U. Pillai, M.L. Cunningham, and I.G. Sipes, Absorption, disposition kinetics, and metabolic pathways of cyclohexene oxide in the male Fischer 344 rat and female B6C3F1 mouse, Drug Metab. Dispos. 25 (1997), pp. 371–378.
   PubMed Web of Science ®Google Scholar
• S. Takusagawa, J.J. van Lier, K. Suzuki, M. Nagata, J. Meijer, W. Krauwinkel, M. Schaddelee, M. Sekiguchi, A. Miyashita, T. Iwatsubo, M. van Gelderen, and T. Usui, Absorption, metabolism and excretion of [(14)C]mirabegron (YM178), a potent and selective beta(3)-adrenoceptor agonist, after oral administration to healthy male volunteers, Drug Metab. Dispos. 40 (2012), pp. 815–824.
   PubMed Web of Science ®Google Scholar
• K.A. Thayer, D.R. Doerge, D. Hunt, S.H. Schurman, N.C. Twaddle, M.I. Churchwell, S. Garantziotis, G.E. Kissling, M.R. Easterling, J.R. Bucher, and L.S. Birnbaum, Pharmacokinetics of bisphenol A in humans following a single oral administration, Environ. Int. 83 (2015), pp. 107–115.
   Google Scholar
• D.K. Yu, W.F. Elmquist, and R.J. Sawchuk, Pharmacokinetics of propylene glycol in humans during multiple dosing regimens, J. Pharm. Sci. 74 (1985), pp. 876–879.
   PubMed Web of Science ®Google Scholar
• P.J. Anderson, X. Zhou, P. Breen, L. Gann, T.W. Logsdon, C.M. Compadre, and F.C. Hiller, Pharmacokinetics of (R,S)-Albuterol after aerosol inhalation in healthy adult volunteers, J. Pharm. Sci. 87 (1998), pp. 841–844.
   PubMed Web of Science ®Google Scholar
• D. Argenti, B. Shah, and D. Heald, A pharmacokinetic study to evaluate the absolute bioavailability of triamcinolone acetonide following inhalation administration, J. Clin. Pharmacol. 39 (1999), pp. 695–702.
   Google Scholar
• H. Ishizuka, S. Yoshiba, H. Okabe, and K. Yoshihara, Clinical pharmacokinetics of laninamivir, a novel long-acting neuraminidase inhibitor, after single and multiple inhaled doses of its prodrug, CS-8958, in healthy male volunteers, J. Clin. Pharmacol. 50 (2010), pp. 1319–1329.
   Google Scholar
• K.M. Jones, E. Liao, K. Hohneker, S. Turpin, M.M. Henry, K. Selinger, P.H. Hsyu, R.C. Boucher, M.R. Knowles, and G.E. Dukes, Pharmacokinetics of amiloride after inhalation and oral administration in adolescents and adults with cystic fibrosis, Pharmacotherapy 17 (1997), pp. 263–270.
   Google Scholar
• V. Lukacova, Simulation of tobramycin pharmacokinetics after pulmonary administration, 37th Annual Meeting and Exposition of the Controlled Release Society, Portland, OR. July 10–14, 2010.
   Google Scholar
• A.M. Api, G. Ritacco, and D.R. Hawkins, The fate of dermally applied [14C]d-limonene in rats and humans, Int. J. Toxicol. 32 (2013), pp. 130–135.
   Web of Science ®Google Scholar
• D.R. Brocks, A.W. Meikle, S.C. Boike, N.A. Mazer, N. Zariffa, P.R. Audet, and D.K. Jorkasky, Pharmacokinetics of testosterone in hypogonadal men after transdermal delivery: Influence of dose, J. Clin. Pharmacol. 36 (1996), pp. 732–739.
   Google Scholar
• R.A. Ford, D.R. Hawkins, B.C. Mayo, and A.M. Api, The in vivo dermal absorption and metabolism of [4-14C] coumarin by rats and by human volunteers under simulated conditions of use in fragrances, Food Chem. Toxicol. 39 (2001), pp. 153–162.
   Web of Science ®Google Scholar
• A. Fujimura, A. Ebihara, T. Shiga, Y. Kumagai, K. Oapihashi, H. Nakashima, and T. Kotegawa, Pharmacokinetics and pharmacodynamics of a new transdermal clonidine, M-5041T, in healthy subjects, J. Clin. Pharmacol. 33 (1993), pp. 1192–1200.
   Google Scholar
• Y.H. Kim, H.Y. Choi, H.S. Lim, S.H. Lee, H.S. Jeon, D. Hong, S.S. Kim, Y.K. Choi, and K.S. Bae, Single dose pharmacokinetics of the novel transdermal donepezil patch in healthy volunteers, Drug Des. Devel. Ther. 9 (2015), pp. 1419–1426.
   PubMed Web of Science ®Google Scholar
• G. Lefevre, G. Sedek, H.L. Huang, M. Saltzman, M. Rosenberg, B. Kiese, and P. Fordham, Pharmacokinetics of a rivastigmine transdermal patch formulation in healthy volunteers: Relative effects of body site application, J. Clin. Pharmacol. 47 (2007), pp. 471–478.
   Google Scholar
• D. Martin, J. Valdez, J. Boren, and M. Mayersohn, Dermal absorption of camphor, menthol, and methyl salicylate in humans, J. Clin. Pharmacol. 44 (2004), pp. 1151–1157.
   Google Scholar
• M.V. Miles, R. Balasubramanian, A.W. Pittman, S.H. Grossman, K.A. Pappa, M.F. Smith, W.A. Wargin, J.W. Findlay, R.I. Poust, and M.F. Frosolono, Pharmacokinetics of oral and transdermal triprolidine, J. Clin. Pharmacol. 30 (1990), pp. 572–575.
   Google Scholar
• S. Selim, R.E. Hartnagel, Jr., T.G. Osimitz, K.L. Gabriel, and G.P. Schoenig, Absorption, metabolism, and excretion of N,N-diethyl-m-toluamide following dermal application to human volunteers, Fundam. Appl. Toxicol. 25 (1995), pp. 95–100.
   PubMedGoogle Scholar
• C. Timchalk, S. Selim, G. Sangha, and M.J. Bartels, The pharmacokinetics and metabolism of 14C/13C-labeled ortho-phenylphenol formation following dermal application to human volunteers, Hum. Exp. Toxicol. 17 (1998), pp. 411–417.
   PubMed Web of Science ®Google Scholar
• R.C. Wester, X. Hui, and H.I. Maibach, In vivo human transfer of topical bioactive drug between individuals: Estradiol, J. Invest. Dermatol. 126 (2006), pp. 2190–2193.
   PubMed Web of Science ®Google Scholar
• B.A. Wetmore, J.F. Wambaugh, B. Allen, S.S. Ferguson, M.A. Sochaski, R.W. Setzer, K.A. Houck, C.L. Strope, K. Cantwell, R.S. Judson, E. LeCluyse, H.J. Clewell, R.S. Thomas, and M.E. Andersen, Incorporating High-throughput exposure predictions with dosimetry-adjusted in vitro bioactivity to inform chemical toxicity testing, Toxicol. Sci. 148 (2015), pp. 121–136.
   Google Scholar
• B.A. Wetmore, J.F. Wambaugh, S.S. Ferguson, M.A. Sochaski, D.M. Rotroff, K. Freeman, H.J. Clewell, 3rd, D.J. Dix, M.E. Andersen, K.A. Houck, B. Allen, R.S. Judson, R. Singh, R.J. Kavlock, A.M. Richard, and R.S. Thomas, Integration of dosimetry, exposure, and high-throughput screening data in chemical toxicity assessment, Toxicol. Sci. 125 (2012), pp. 157–174.
   Google Scholar
• A.L. Ungell, S. Nylander, S. Bergstrand, A. Sjoberg, and H. Lennernas, Membrane transport of drugs in different regions of the intestinal tract of the rat, J. Pharm. Sci. 87 (1998), pp. 360–366.
   PubMed Web of Science ®Google Scholar
• S. Splus, Gastroplus simulation software for drug discovery and development version 9.0, Ed. Simulations Plus. 2016.
   Google Scholar
• A.T. Lu, M.E. Frisella, and K.C. Johnson, Dissolution modeling: Factors affecting the dissolution rates of polydisperse powders, Pharm. Res. 10 (1993), pp. 1308–1314.
   Google Scholar
• F.J. Jongeneelen and W.F. Berge, A generic, cross-chemical predictive PBTK model with multiple entry routes running as application in MS Excel; design of the model and comparison of predictions with experimental results, Ann. Occup. Hyg. 55 (2011), pp. 841–864.
   PubMed Web of Science ®Google Scholar
• J.D. Olie, J.G. Bessems, H.J. Clewell, 3rd, J. Meulenbelt, and C.C. Hunault, Evaluation of semi-generic PBTK modeling for emergency risk assessment after acute inhalation exposure to volatile hazardous chemicals, Chemosphere 132 (2015), pp. 47–55.
   Google Scholar
• J.F. Wambaugh, M.F. Hughes, C.L. Ring, D.K. MacMillan, J. Ford, T.R. Fennell, S.R. Black, R.W. Snyder, N.S. Sipes, B.A. Wetmore, J. Westerhout, R.W. Setzer, R.G. Pearce, J.E. Simmons, and R.S. Thomas, Evaluating in vitro-in vivo extrapolation of toxicokinetics, Toxicol. Sci. 163 (2018), pp. 152–169.
   Google Scholar