Bayesian population physiologically-based pharmacokinetic (PBPK) approach for a physiologically realistic characterization of interindividual variability in clinically relevant populations

PLoS ONE

Volumn 10, Issue 10, 2015, Pages

  Krauss, Markus ^a,b   Tappe, Kai ^a   Schuppert, Andreas ^a,b   Kuepfer, Lars ^a   Goerlitz, Linus ^a  

^a BAYER AG   (Germany)

^b RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

GENERIC DRUG; CYTOCHROME P450 1A2; THEOPHYLLINE;

AGE; ARTICLE; BAYES THEOREM; BAYESIAN POPULATION PHYSIOLOGICALLY BASED PHARMACOKINETIC APPROACH; BODY HEIGHT; CONTROLLED STUDY; DECISION MAKING; DRUG DEVELOPMENT; DRUG EFFICACY; DRUG SAFETY; GENDER; KNOWLEDGE; POPULATION MODEL; PROBABILITY; SIMULATION; ADULT; BIOLOGICAL MODEL; BIOTRANSFORMATION; BODY MASS; COMPUTER SIMULATION; FEMALE; HUMAN; INFORMATION PROCESSING; INTESTINE ABSORPTION; KIDNEY; MALE; MARKOV CHAIN; METABOLIC CLEARANCE RATE; METABOLISM; MONTE CARLO METHOD; NONLINEAR SYSTEM; PERSONALIZED MEDICINE; PHARMACOKINETICS; PHYSIOLOGY; PROCEDURES; TISSUE DISTRIBUTION;

ADULT; BAYES THEOREM; BIOTRANSFORMATION; BODY MASS INDEX; COMPUTER SIMULATION; CYTOCHROME P-450 CYP1A2; DATASETS AS TOPIC; FEMALE; HUMANS; INTESTINAL ABSORPTION; KIDNEY; MALE; MARKOV CHAINS; METABOLIC CLEARANCE RATE; MODELS, BIOLOGICAL; MONTE CARLO METHOD; NONLINEAR DYNAMICS; PHARMACOKINETICS; PRECISION MEDICINE; THEOPHYLLINE; TISSUE DISTRIBUTION;

EID: 84947290000     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0139423     Document Type: Article

References (59)

1. Lu AYH. Drug-Metabolism Research Challenges in the New Millennium: Individual Variability in Drug Therapy and Drug Safety. Drug Metab Dispos. 1998 December 1, 1998; 26(12):1217-22. PMID: 9860931
2. Lippert J, Brosch M, von Kampen O, Meyer M, Siegmund HU, Schafmayer C, et al. A Mechanistic, Model-Based Approach to Safety Assessment in Clinical Development. CPT: pharmacomet syst pharmacol. 2012; 1:e13.
3. Torn0e CW, Agers0 H, Jonsson EN, Madsen H, Nielsen HA. Non-linear mixed-effects pharmacokinetic/pharmacodynamic modelling in NLME using differential equations. Comput Meth Prog Bio. 2004; 76(1):31-40.
4. Meibohm B, Derendorf H. Basic concepts of pharmacokinetic/pharmacodynamic (PK/PD) modelling. Int J Clin PharmTh. 1997; 35(10):401-13.
5. Davidian M, Giltinan DM. Nonlinear models for repeated measurement data: an overview and update. J Agr Biol Envir St. 2003; 8(4):387-419.
6. Leil TA, Kasichayanula S, Boulton DW, LaCreta F. Evaluation of 4[beta]-Hydroxycholesterol as a Clinical Biomarker of CYP3A4 Drug Interactions Using a Bayesian Mechanism-Based Pharmacometric Model. CPT: pharmacomet syst pharmacol. 2014; 3:e120.
7. Jin R, Fossler MJ, McHutchison JG, Howell CD, Dowling TC. Population pharmacokinetics and pharmacodynamics of ribavirin in patients with chronic hepatitis C genotype 1 infection. AAPS J. 2012; 14 (3):571-80. doi: 10.1208/s12248-012-9368-z PMID: 22639111
8. Bouazza N, Pestre V, Jullien V, Curis E, Urien S, Salmon D, et al. Population pharmacokinetics of clindamycin orally and intravenously administered in patients with osteomyelitis. Br J Clin Pharmacol. 2012; 74(6):971-7. doi: 10.1111/j.1365-2125.2012.04292.x PMID: 22486719
9. Nestorov I. Whole-body physiologically based pharmacokinetic models. Expert Opin Drug Metab Toxicol. 2007; 3(2):235-49. PMID: 17428153
10. Schmitt W, Willmann S. Physiology-based pharmacokinetic modeling: ready to be used. Drug Discov Today: Technologies. 2004; 1(4):449-56. doi: 10.1016/j.ddtec.2004.09.006 PMID: 24981626
11. Rowland M, Peck C, Tucker G. Physiologically-Based Pharmacokinetics in Drug Development and Regulatory Science. Annu Rev Pharmacol Toxicol. 2011; 51(1):45-73.
12. Willmann S, Schmitt W, Keldenich J, Lippert J, Dressman JB. A physiological model for the estimation of the fraction dose absorbed in humans. J MedChem. 2004; 47(16):4022-31. PMID: 15267240
13. Rodgers T, Leahy D, Rowland M. Physiologically based pharmacokinetic modeling 1: predicting the tissue distribution of moderate-to-strong bases. J Pharm Sci. 2005; 94(6):1259-76. PMID: 15858854
14. Rodgers T, Rowland M. Physiologically based pharmacokinetic modelling 2: predicting the tissue distribution of acids, very weak bases, neutrals and zwitterions. J Pharm Sci. 2006; 95(6):1238-57. PMID: 16639716
15. Willmann S, Hohn K, Edginton A, Sevestre M, Solodenko J, Weiss W, et al. Development of a physiology-based whole-body population model for assessing the influence of individual variability on the pharmacokinetics of drugs. J Pharmacokinet Pharmacodyn. 2007; 34(3):401-31. PMID: 17431751
16. Price PS, Conolly RB, Chaisson CF, Gross EA, Young JS, Mathis ET, et al. Modeling Interindividual Variation in Physiological Factors Used in PBPK Models of Humans. Crit Rev Toxicol. 2003; 33 (5):469-503. PMID: 14594104
17. Jamei M, Dickinson GL, Rostami-Hodjegan A. A framework for assessing inter-individual variability in pharmacokinetics using virtual human populations and integrating general knowledge of physical chemistry, biology, anatomy, physiology and genetics: A tale of 'bottom-up' vs 'top-down' recognition of covariates. Drug Metab Pharmacokinet. 2009; 24(1):53-75. PMID: 19252336
18. Willmann S, Edginton AN, Kleine-Besten M, Jantratid E, Thelen K, Dressman JB. Whole-body physiologically based pharmacokinetic population modelling of oral drug administration: inter-individual variability of cimetidine absorption. J Pharm Pharmacol. 2009; 61(7):891-9. doi: 10.1211/jpp/61.07.0008 PMID: 19589231
19. Yang F, Tong X, McCarver DG, Hines RN, Beard DA. Population-based analysis of methadone distribution and metabolism using an age-dependent physiologically based pharmacokinetic model. J Pharmacokinet Pharmacodyn. 2006; 33(4):485-518. PMID: 16758333
20. Zeise L, Bois F, Chiu W, Hattis D, Rusyn I, Guyton K. Addressing Human Variability in Next-Generation Human Health Risk Assessments of Environmental Chemicals. Environ Health Perspect. 2013; 121 (1):23-31. doi: 10.1289/ehp.1205687 PMID: 23086705
21. Bois FY, Jamei M, Clewell HJ. PBPK modelling of inter-individual variability in the pharmacokinetics of environmental chemicals. Toxicology. 2010; 278(3):256-67. doi: 10.1016/j.tox.2010.06.007 PMID: 20600548
22. Bernillon P, Bois FY. Statistical Issues in Toxicokinetic Modeling: A Bayesian Perspective. Environ Health Perspect. 2000; 108:883-93. PMID: 11035998
23. Chiu WA, Okino MS, Evans MV. Characterizing uncertainty and population variability in the toxicokinetics of trichloroethylene and metabolites in mice, rats, and humans using an updated database, physiologically based pharmacokinetic (PBPK) model, and Bayesian approach. Toxicol Appl Pharmacol. 2009; 241(1):36-60. doi: 10.1016/j.taap.2009.07.032 PMID: 19660485
24. Krauss M, Burghaus R, Lippert J, Niemi M, Neuvonen P, Schuppert A, et al. Using Bayesian-PBPK modeling for assessment of inter-individual variability and subgroup stratification. In Silico Pharmacol. 2013; 1(1):1-11.
25. Stamyr K, Mörk A-K, Johanson G. Physiologically based pharmacokinetic modeling of hydrogen cyanide levels in human breath. Arch Toxicol. 2014:1-10.
26. Tsamandouras N, Dickinson G, Guo Y, Hall S, Rostami-Hodjegan A, Galetin A, et al. Development and Application of a Mechanistic Pharmacokinetic Model for Simvastatin and its Active Metabolite Simvastatin Acid Using an Integrated Population PBPK Approach. Pharm Res. 2014:1-20.
27. Zurlinden T, Reisfeld B. Physiologically based modeling of the pharmacokinetics of acetaminophen and its major metabolites in humans using a Bayesian population approach. Eur J Drug Metab Pharmacokinet. 2015:1-14.
28. Willmann S, Lippert J, Sevestre M, Solodenko J, Fois F, Schmitt W. PK-Sim®: a physiologically based pharmacokinetic 'whole-body' model. Biosilico. 2003; 1(4):121-4.
29. Poulin P, Schoenlein K, Theil FP. Prediction of adipose tissue: plasma partition coefficients for structurally unrelated drugs. J Pharm Sci. 2001; 90(4):436-47. PMID: 11170034
30. Willmann S, Schmitt W, Keldenich J, Dressman JB. A physiologic model for simulating gastrointestinal flow and drug absorption in rats. Pharm Res. 2003; 20(11):1766-71. PMID: 14661920
31. Davidian M. Nonlinear models for repeated measurement data: CRC Press; 1995.
32. de la Grandmaison GL, Clairand I, Durigon M. Organ weight in 684 adult autopsies: new tables for a Caucasoid population. Forensic Sci Int. 2001; 119(2):149-54. PMID: 11376980
33. Bolstad WM. Understanding Computational Bayesian Statistics. 1 ed. Guidici P, Givens GH, Mallick BK, editors. New Jersey: John Wiley & Sons; 2010.
34. Andrieu C, de Freitas N, Doucet A, Jordan MI. An Introduction to MCMC for Machine Learning. Machine Learning. 2003; 50(1):5-43.
35. Hastings WK. Monte Carlo sampling methods using Markov chains and their applications. Biometrika. 1970 April 1, 1970; 57(1):97-109.
36. Schmidl D, Czado C, Hug S, Theis FJ. A Vine-copula Based Adaptive MCMC Sampler for Efficient Inference of Dynamical Systems. Bayesian Anal. 2013; 8(1):1-22.
37. Haario H, Saksman E, Tamminen J. Componentwise adaptation for high dimensional MCMC. Comput Statist. 2005; 20(2):265-73.
38. Girolami M, Calderhead B. Riemann manifold Langevin and Hamiltonian Monte Carlo methods. J Roy Stat Soc B. 2011; 73(2):123-214.
39. Brooks S, Gelman A, Jones G, Meng X-L. Handbookof Markov Chain MonteCarlo: Taylor & Francis US; 2011.
40. Bois FY. Statistical analysis of Fisher et al. PBPK model of trichloroethylene kinetics. Environ Health Perspect. 2000; 108(Suppl 2):275. PMID: 10807558
41. Gelman A, Bois F, Jiang J. Physiological Pharmacokinetic Analysis Using Population Modeling and Informative Prior Distributions. J Am Stat Assoc. 1996; 91:1400-12.
42. Gelman A. Prior distributions for variance parameters in hierarchical models. Bayesian Anal. 2006; 1 (3):515-33.
43. Jeffreys H. An invariant form for the prior probability in estimation problems. P Roy Soc Lond A Mat 1946; 186(1007):453-61.
44. Willmann S, Lippert J, Schmitt W. From physicochemistry to absorption and distribution: predictive mechanistic modelling and computational tools. Expert Opin Drug Metab Toxicol. 2005; 1(1):159-68. PMID: 16922658
45. Eissing T, Kuepfer L, Becker C, Block M, Coboeken K, Gaub T, et al. A computational systems biology software platform for multiscale modeling and simulation: integrating whole-body physiology, disease biology, and molecular reaction networks. Front Physio. 2011; 2(4).
46. Powell JR, Vozeh S, Hopewell P, Costello J, Sheiner LB, Riegelman S. Theophylline disposition in acutely ill hospitalized patients. The effect of smoking, heart failure, severe airway obstruction, and pneumonia. Am Rev Respir Dis. 1978; 118(2):229-38. PMID: 697173
47. Ogilvie RI. Clinical Pharmacokinetics of Theophylline. Clin Pharmacokinet. 1978; 3(4):267-93. PMID: 354635
48. Obase Y, Shimoda T, Kawano T, Saeki S, Tomari S-y, Mitsuta-Izaki K, et al. Polymorphisms inthe CYP1A2 gene and theophylline metabolism in patients with asthma. Clin Pharmacol Ther. 2003; 73 (5):468-74. PMID: 12732846
49. Boeckmann A, Sheiner L, Beal S. NONMEM Users Guide: Part V: University of California, San Francisco; 1994.
50. Gelman A, Rubin DB. Inference from iterative simulation using multiple sequences. Stat Sci. 1992:457-72.
51. Cowles MK, Carlin BP. Markov chain Monte Carlo convergence diagnostics: a comparative review. J Am Stat Assoc. 1996; 91:883-904.
52. Bowman AW, Azzalini A. Applied smoothing techniques for data analysis: the kernel approach with S-Plus illustrations. Oxford; New York: Clarendon Press; Oxford University Press; 1997.
53. Bergstrand M, Hooker A, Wallin J, Karlsson M. Prediction-Corrected Visual Predictive Checks for Diagnosing Nonlinear Mixed-Effects Models. AAPS J. 2011; 13(2):143-51. doi: 10.1208/s12248-011-9255-z PMID: 21302010
54. Dorne J, Walton K, Renwick A. Uncertainty factors for chemical risk assessment: human variability in the pharmacokinetics of CYP1A2 probe substrates. Food Chem Toxicol. 2001; 39(7):681-96. PMID: 11397515
55. Jonsson F, Jonsson EN, Bois FY, Marshall S. The application of a Bayesian approach to the analysis of a complex, mechanistically based model. Journal of Biopharmaceutical Statistics. 2007; 17(1):65-92. PMID: 17219756
56. Krauss M, Burghaus R, Lippert J, Niemi M, Neuvonen P, Schuppert A, et al. Using Bayesian-PBPK modeling for assessment of inter-individual variability and subgroup stratification. In Silico Pharmacology. 2013; 1(1):6.
57. Huisinga W, Solms A, Fronton L, Pilari S. Modeling Interindividual Variability in Physiologically Based Pharmacokinetics and Its Link to Mechanistic Covariate Modeling. CPT: pharmacomet syst pharmacol. 2012; 1:e4.
58. Blouin RA, Elgert JF, Bauer LA. Theophylline clearance: effect of marked obesity. Clin Pharm Ther. 1980; 28(5):619-23.
59. Zahorska-Markiewicz B, Waluga M, Zielinski M, Klin M. Pharmacokinetics of theophylline in obesity. Int J Clin PharmTh. 1996; 34(9):393-5.