Recent developments in physiologically based pharmacokinetic modeling

AAPS Advances in the Pharmaceutical Sciences Series

Volumn 2011, Issue 1, 2011, Pages 487-503

  Sinha, Vikash ^a   Kimko, Holly H C ^a  

^a JANSSEN RESEARCH AND DEVELOPMENT   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

NEW DRUG;

ARTICLE; COMPARTMENT MODEL; COMPUTER MODEL; COMPUTER PROGRAM; DRUG ABSORPTION; DRUG BIOAVAILABILITY; DRUG CLEARANCE; DRUG DEVELOPMENT; DRUG DISTRIBUTION; DRUG EXCRETION; DRUG FORMULATION; DRUG HALF LIFE; DRUG INDUSTRY; DRUG METABOLISM; EX VIVO STUDY; HUMAN; IN VITRO STUDY; MATHEMATICAL MODEL; MATHEMATICAL PARAMETERS; NONHUMAN; PARTITION COEFFICIENT; PHYSIOLOGICALLY BASED PHARMACOKINETIC MODELING; PREDICTION; PRIORITY JOURNAL; TISSUE DISTRIBUTION; TISSUE TO PLASMA PARTITION COEFFICIENT; BINDING AFFINITY; COMPUTER SIMULATION; DATA ANALYSIS SOFTWARE; DISPERSION; DRUG BINDING; DRUG BLOOD LEVEL; DRUG PENETRATION; DRUG SOLUBILITY; DRUG TRANSPORT; GASTROINTESTINAL ABSORPTION; IN VIVO STUDY; LIVER BLOOD FLOW; LIVER CLEARANCE; LIVER METABOLISM;

EID: 84879312934     PISSN: 22107371     EISSN: 2210738X     Source Type: Book Series    
DOI: 10.1007/978-1-4419-7415-0_21     Document Type: Article

References (77)

1. Barter ZE, Bayliss MK, Beaune PH, Boobis AR, Carlile DJ, Edwards RJ, Houston JB, Lake BG, Lipscomb JC, Pelkonen OR, Tucker GT, Rostami-Hodjegan A (2007) Scaling factors for the extrapolation of in vivo metabolic drug clearance from in vitro data: reaching a consensus on values of human microsomal protein and hepatocellularity per gram of liver. Curr Drug Metab 8:33-45.
2. Bazil CW, Raux ME, Yudell S, Minneman KP (1987) Equilibration of halothane with brain tissue in vitro: comparison to brain concentrations during anesthesia. J Neurochem 49:952-958.
3. Berezhkovskiy LM (2004) Volume of distribution at steady state for a linear pharmacokinetic system with peripheral elimination. J Pharm Sci 93:1628-1640.
4. Bernardi M, Di Marco C, Trevisani F, De Collibus C, Fornale L, Baraldini M, Andreone P, Cursaro C, Zaca F, Ligabue A et al (1992) The hemodynamic status of preascitic cirrhosis: an evaluation under steady-state conditions and after postural change. Hepatology 16:341-346.
5. Bickel MH, Gerny R (1980) Drug distribution as a function of binding competition. Experiments with the distribution dialysis technique. J Pharm Pharmacol 32:669-674.
6. Bjorkman S (2005) Prediction of drug disposition in infants and children by means of physiologically based pharmacokinetic (PBPK) modeling: theophylline and midazolam as model drugs. Br J Clin Pharmacol 59:691-704.
7. Blanchard N, Hewitt NJ, Silber P, Jones H, Coassolo P, Lave T (2006) Prediction of hepatic clearance using cryopreserved human hepatocytes: a comparison of serum and serum-free incubations. J Pharm Pharmacol 58:633-641.
8. Brown HS, Griffin M, Houston JB (2007) Evaluation of cryopreserved human hepatocytes as an alternative in vitro system to microsomes for the prediction of metabolic clearance. Drug Metab Dispos 35:293-301.
9. Brown HS, Ito K, Galetin A, Houston JB (2005) Prediction of in vivo drug-drug interactions from in vitro data: impact of incorporating parallel pathways of drug elimination and inhibitor absorption rate constant. Br J Clin Pharmacol 60:508-518.
10. Davis NR, Mapleson WW (1993) A physiological model for the distribution of injected agents, with special reference to pethidine. Br J Anaesth 70:248-258.
11. De Buck SS, Sinha VK, Fenu LA, Gilissen RA, Mackie CE, Nijsen MJ (2007a) The prediction of drug metabolism, tissue distribution, and bioavailability of 50 structurally diverse compounds in rat using mechanism-based absorption, distribution, and metabolism prediction tools. Drug Metab Dispos 35:649-659.
12. De Buck SS, Sinha VK, Fenu LA, Nijsen MJ, Mackie CE, Gilissen RA (2007b) Prediction of human pharmacokinetics using physiologically based modeling: a retrospective analysis of 26 clinically tested drugs. Drug Metab Dispos 35:1766-1780.
13. Edell ES, Cortese DA, Krowka MJ, Rehder K (1989) Severe hypoxemia and liver disease. Am Rev Respir Dis 140:1631-1635.
14. El Masri HA, Portier CJ (1998) Physiologically based pharmacokinetics model of primidone and its metabolites phenobarbital and phenylethylmalonamide in humans, rats, and mice. Drug Metab Dispos 26:585-594.
15. Fichtl B, Nieciecki A, Walter K (1991) Tissue binding versus plasma binding of drugs: general principles and pharmacokinetic consequences. Adv Drug Res 20:117-166.
16. Galetin A, Brown C, Hallifax D, Ito K, Houston JB (2004) Utility of recombinant enzyme kinetics in prediction of human clearance: impact of variability, CYP3A5, and CYP2C19 on CYP3A4 probe substrates. Drug Metab Dispos 32:1411-1420.
17. Galetin A, Burt H, Gibbons L, Houston JB (2006) Prediction of time-dependent CYP3A4 drugdrug interactions: impact of enzyme degradation, parallel elimination pathways, and intestinal inhibition. Drug Metab Dispos 34:166-175.
18. Gerlowski LE, Jain RK (1983) Physiologically based pharmacokinetic modeling: principles and applications. J Pharm Sci 72:1103-1127.
19. Gillette JR (1971) Factors affecting drug metabolism. Ann N Y Acad Sci 179:43-66.
20. Ginsberg G, Hattis D, Russ A, Sonawane B (2004) Physiologically based pharmacokinetic (PBPK) modeling of caffeine and theophylline in neonates and adults: implications for assessing children's risks from environmental agents. J Toxicol Environ Health A 67:297-329.
21. Holford NHG, Kimko HC, Monteleone JPR, Peck CC (2000) Simulation of clinical trials. Annu Rev Pharmacol Toxicol 40:209-234.
22. Houston JB (1994) Utility of in vitro drug metabolism data in predicting in vivo metabolic clearance. Biochem Pharmacol 47:1469-1479.
23. Houston JB, Kenworthy KE (2000) In vitro-in vivo scaling of CYP kinetic data not consistent with the classical Michaelis-Menten model. Drug Metab Dispos 28:246-254.
24. Iwatsubo T, Hirota N, Ooie T, Suzuki H, Shimada N, Chiba K, Ishizaki T, Green CE, Tyson CA, Sugiyama Y (1997) Prediction of in vivo drug metabolism in the human liver from in vitro metabolism data. Pharmacol Ther 73:147-171.
25. Iwatsubo T, Hirota N, Ooie T, Suzuki H, Sugiyama Y (1996) Prediction of in vivo drug disposition from in vitro data based on physiological pharmacokinetics. Biopharm Drug Dispos 17:273-310.
26. Jamei M, Turner D, Yang J, Neuhoff S, Polak S, Rostami-Hodjegan A, Tucker G (2009) Populationbased mechanistic prediction of oral drug absorption. AAPS J 11:225-237.
27. Jansen JA (1981) Influence of plasma protein binding kinetics on hepatic clearance assessed from a "tube" model and a "well-stirred" model. J Pharmacokinet Biopharm 9:15-26.
28. Johnson TN, Rostami-Hodjegan A, Tucker GT (2006) Prediction of the clearance of eleven drugs and associated variability in neonates, infants and children. Clin Pharmacokinet 45:931-956.
29. Jones HM, Parrott N, Jorga K, Lave T (2006) A novel strategy for physiologically based predictions of human pharmacokinetics. Clin Pharmacokinet 45:511-542.
30. Kimko HC, Duffull S (2003) Simulation for designing clinical trials. Marcel Dekker, New York
31. Lave T, Dupin S, Schmitt C, Valles B, Ubeaud G, Chou RC, Jaeck D, Coassolo P (1997) The use of human hepatocytes to select compounds based on their expected hepatic extraction ratios in humans. Pharm Res 14:152-155.
32. LeCluyse EL (2001) Human hepatocyte culture systems for the in vitro evaluation of cytochrome P450 expression and regulation. Eur J Pharm Sci 13:343-368.
33. Lombardo F, Obach RS, Shalaeva MY, Gao F (2002) Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data. J Med Chem 45:2867-2876.
34. Lombardo F, Obach RS, Shalaeva MY, Gao F (2004) Prediction of human volume of distribution values for neutral and basic drugs. 2. Extended data set and leave-class-out statistics. JMed Chem 47:1242-1250.
35. MacIntyre AC, Cutler DJ (1988) The potential role of lysosomes in tissue distribution of weak bases. Biopharm Drug Dispos 9:513-526.
36. Matheson PJ, Wilson MA, Garrison RN (2000) Regulation of intestinal blood flow. J Surg Res 93:182-196.
37. Mathias CJ (1990) Effect of food intake on cardiovascular control in patients with impaired autonomic function. J Neurosci Methods 34:193-200.
38. Miners JO, Knights KM, Houston JB, Mackenzie PI (2006) In vitro-in vivo correlation for drugs and other compounds eliminated by glucuronidation in humans: pitfalls and promises. Biochem Pharmacol 71:1531-1539.
39. Nestorov I (2003) Whole body pharmacokinetic models. Clin Pharmacokinet 42:883-908.
40. Nestorov I (2007) Whole-body physiologically based pharmacokinetic models. Expert Opin Drug Metab Toxicol 3:235-249.
41. Nestorov IA, Aarons LJ, Arundel PA, Rowland M (1998) Lumping of whole-body physiologically based pharmacokinetic models. J Pharmacokinet Biopharm 26:21-46.
42. Norris DA, Leesman GD, Sinko PJ, Grass GM (2000) Development of predictive pharmacokinetic simulation models for drug discovery. J Control Release 65:55-62.
43. Obach RS, Baxter JG, Liston TE, Silber BM, Jones BC, MacIntyre F, Rance DJ, Wastall P (1997) The prediction of human pharmacokinetic parameters from preclinical and in vitro metabolism data. J Pharmacol Exp Ther 283:46-58.
44. Pang KS, Rowland M (1977) Hepatic clearance of drugs. I. Theoretical considerations of a "wellstirred" model and a "parallel tube" model. Influence of hepatic blood flow, plasma and blood cell binding, and the hepatocellular enzymatic activity on hepatic drug clearance. J Pharmacokinet Biopharm 5:625-653.
45. Parrott N, Jones H, Paquereau N, Lave T (2005a) Application of full physiological models for pharmaceutical drug candidate selection and extrapolation of pharmacokinetics to man. Basic Clin Pharmacol Toxicol 96:193-199.
46. Parrott N, Paquereau N, Coassolo P, Lave T (2005b) An evaluation of the utility of physiologically based models of pharmacokinetics in early drug discovery. J Pharm Sci 94:2327-2343.
47. Peck CC (2010) Quantitative clinical pharmacology is transforming drug regulation. J Pharmacokinet Pharmacodyn 37(3)
48. Pond SM, Tozer TN (1984) First-pass elimination. Basic concepts and clinical consequences. Clin Pharmacokinet 9:1-25.
49. Post C, Andersson RG, Ryrfeldt A, Nilsson E (1978) Transport and binding of lidocaine by lung slices and perfused lung of rats. Acta Pharmacol Toxicol (Copenh) 43:156-163.
50. Poulin P, Schoenlein K, Theil FP (2001) Prediction of adipose tissue: plasma partition coefficients for structurally unrelated drugs. J Pharm Sci 90:436-447.
51. Poulin P, Theil FP (2000) A priori prediction of tissue: plasma partition coefficients of drugs to facilitate the use of physiologically based pharmacokinetic models in drug discovery. J Pharm Sci 89:16-35.
52. Poulin P, Theil FP (2002) Prediction of pharmacokinetics prior to in vivo studies. 1. Mechanismbased prediction of volume of distribution. J Pharm Sci 91:129-156.
53. Rawden HC, Carlile DJ, Tindall A, Hallifax D, Galetin A, Ito K, Houston JB (2005) Microsomal prediction of in vivo clearance and associated interindividual variability of six benzodiazepines in humans. Xenobiotica 35:603-625.
54. Roberts MS, Rowland M (1985) Hepatic elimination-dispersion model. J Pharm Sci 74:585-587.
55. Roberts MS, Rowl M (1986a) A dispersion model of hepatic elimination: 1. Formulation of the model and bolus considerations. J Pharmacokinet Biopharm 14:227-260.
56. Roberts MS, Rowland M (1986b) A dispersion model of hepatic elimination: 3. Application to metabolite formation and elimination kinetics. J Pharmacokinet Biopharm 14:289-308.
57. Rodgers T, Leahy D, Rowland M (2005a) Physiologically based pharmacokinetic modeling 1: predicting the tissue distribution of moderate-to-strong bases. J Pharm Sci 94:1259-1276.
58. Rodgers T, Leahy D, Rowland M (2005b) Tissue distribution of basic drugs: accounting for enantiomeric, compound and regional differences amongst beta-blocking drugs in rat. J Pharm Sci 94:1237-1248.
59. Rodgers T, Rowland M (2006) Physiologically based pharmacokinetic modeling 2: predicting the tissue distribution of acids, very weak bases, neutrals and zwitterions. J Pharm Sci 95:1238-1257.
60. Rostami-Hodjegan A, Tucker GT (2002) The effects of portal shunts on intestinal cytochrome P450 3A activity. Hepatology 35:1549-1550.
61. Rostami-Hodjegan A, Tucker GT (2007) Simulation and prediction of in vivo drug metabolism in human populations from in vitro data. Nat Rev Drug Discov 6:140-148.
62. Rowland M, Benet LZ, Graham GG (1973) Clearance concepts in pharmacokinetics. J Pharmacokinet Biopharm 1:123-136.
63. Rowland M, Balant L, Peck C (2004) Physiologically based pharmacokinetics in drug development and regulatory science: a workshop report (Georgetown University, Washington, DC, May 29-30, 2002). AAPS J 6(1):56-67.
64. Rowland M, Peck C, Tucker G (2011) Physiologically based pharmacokinetics in drug development and regulatory science. Ann Rev Toxicol Pharm 51:45-73.
65. Ruckert KH, Juchems R (1970) Hemodynamics in posture changes. Z Kreislaufforsch 59:685-698.
66. Sawada Y, Hanano M, Sugiyama Y, Harashima H, Iga T (1984) Prediction of the volumes of distribution of basic drugs in humans based on data from animals. J Pharmacokinet Biopharm 12:587-596.
67. Schuhmann G, Fichtl B, Kurz H (1987) Prediction of drug distribution in vivo on the basis of in vitro binding data. Biopharm Drug Dispos 8:73-86.
68. Teorell T (1937a) Kinetics of distribution of substances administered to the body. I. The extravascular modes of administration. Arch Int Pharmacodyn 57:205-225.
69. Teorell T (1937b) Kinetics of distribution of substances administered to the body. II. The intravascular modes of administration. Arch Int Pharmacodyn 57:226-240.
70. Theil FP, Guentert TW, Haddad S, Poulin P (2003) Utility of physiologically based pharmacokinetic models to drug development and rational drug discovery candidate selection. Toxicol Lett 138:29-49.
71. Wilkinson GR, Shand DG (1975) Commentary: a physiological approach to hepatic drug clearance. Clin Pharmacol Ther 18:377-390.
72. Wong F, Liu P, Allidina Y, Blendis L (1996) The effect of posture on central blood volume in patients with preascitic cirrhosis on a sodium-restricted diet. Hepatology 23:1141-1147.
73. Yang J, Rostami-Hodjegan A, Tucker GT (2001) Prediction of ketoconazole interaction with midazolam, alprazolam and triazolam: incorporating population variability. Br J Clin Pharmacol 52:472p-473p
74. Yang J, Jamei M, Yeo KR, Tucker GT, Rostami-Hodjegan A (2007) Prediction of intestinal firstpass drug metabolism. Curr Drug Metab 8:676-684.
75. Yokogawa K, Ishizaki J, Ohkuma S, Miyamoto K (2002) Influence of lipophilicity and lysosomal accumulation on tissue distribution kinetics of basic drugs: a physiologically based pharmacokinetic model. Methods Find Exp Clin Pharmacol 24:81-93.
76. Yu LX, Amidon GL (1999) A compartmental absorption and transit model for estimating oral drug absorption. Int J Pharm 186:119-125.
77. Zhao P, Zhang L, Lesko K, Huang SM (2010) Utility of physiologically based pharmacokinetic modeling and simulation in drug development and challenges in regulatory reviews. Clin Pharm Therap 87(S1):S72