Correlation-based prediction of tissue-to-plasma partition coefficients using readily available input parameters

Xenobiotica

Volumn 43, Issue 10, 2013, Pages 839-852

  Yun, Y E ^a   Edginton, A N ^a  

^a UNIVERSITY OF WATERLOO   (Canada)

Author keywords

Disposition; Mathematical models; Pharmacokinetics; Physiological model; Tissue partition

Indexed keywords

ACCURACY; ALGORITHM; ANIMAL TISSUE; ARTICLE; IONIZATION; LIPOPHILICITY; NONHUMAN; PARTITION COEFFICIENT; PREDICTION; RAT; STEADY STATE; TISSUE DISTRIBUTION; TISSUE TO PLASMA PARTITION COEFFICIENT;

ALGORITHMS; ANIMALS; MODELS, THEORETICAL; PHARMACEUTICAL PREPARATIONS; PHARMACOKINETICS; RATS; REGRESSION ANALYSIS; REPRODUCIBILITY OF RESULTS; TISSUE DISTRIBUTION;

EID: 84883748188     PISSN: 00498254     EISSN: 13665928     Source Type: Journal    
DOI: 10.3109/00498254.2013.770182     Document Type: Article

References (74)

1. Akaike H. (1974). A new look at the statistical model identification. IEEE Trans Automat Control 19:716-23
2. Andersen ME. (1991). Physiological modelling of organic compounds. Ann Occup Hyg 35:309-21
3. Andersen ME. (1995). Development of physiologically based pharmacokinetic and physiologically based pharmacodynamic models for applications in toxicology and risk assessment. Toxicol Lett 79:35-44
4. Arundel P. (1997). Modeling and control in biomedical systems. IFAC Symposium 3rd; Warwick, UK (Ref Type: Generic)
5. Bailer AJ, Dankovic DA. (1997). An introduction to the use of physiologically based pharmacokinetic models in risk assessment. Stat Methods Med Res 6:341-58 (Pubitemid 127608015)
6. Ballard P, Leahy DE, Rowland M. (2003). Prediction of in vivo tissue distribution from in vitro data. 3. Correlation between in vitro and in vivo tissue distribution of a homologous series of nine 5-n-alkyl-5- ethyl barbituric acids. Pharm Res 20:864-72
7. Bernareggi A, Rowland M. (1991). Physiologic modeling of cyclosporin kinetics in rat and man. J Pharmacokinet Biopharm 19:21-50
8. Bjorkman S. (2002). Prediction of the volume of distribution of a drug: which tissue-plasma partition coefficients are needed? J Pharm Pharmacol 54:1237-45
9. Bjorkman S, Stanski DR, Verotta D, Harashima H. (1990). Comparative tissue concentration profiles of fentanyl and alfentanil in humans predicted from tissue/blood partition data obtained in rats. Anesthesiology 72:865-73 (Pubitemid 20149223)
10. Civelek VN, Hamilton JA, Tornheim K, et al. (1996). Intracellular pH in adipocytes: effects of free fatty acid diffusion across the plasma membrane, lipolytic agonists, and insulin. Proc Natl Acad Sci USA 93:10139-44 (Pubitemid 26314588)
11. Daniel WA, Wojcikowski J. (1997). Contribution of lysosomal trapping to the total tissue uptake of psychotropic drugs. Pharmacol Toxicol 80:62-8 (Pubitemid 27078228)
12. De Buck SS, Sinha VK, Fenu LA, et al. (2007a). The prediction of drug metabolism, tissue distribution, and bioavailability of 50 structurallydiverse compounds in rat using mechanism-based absorption, distribution, and metabolism prediction tools. Drug Metab Dispos 35:649-59 (Pubitemid 46513269)
13. De Buck SS, Sinha VK, Fenu LA, et al. (2007b). Prediction of human pharmacokinetics using physiologically based modeling: a retrospective analysis of 26 clinically tested drugs. Drug Metab Dispos 35:1766-80 (Pubitemid 47481568)
14. Dobson PD, Kell DB. (2008). Carrier-mediated cellular uptake of pharmaceutical drugs: an exception or the rule? Nat Rev Drug Discov 7:205-20
15. Edginton AN, Schmitt W, Willmann S. (2006). Development and evaluation of a generic physiologically based pharmacokinetic model for children. Clin Pharmacokinet 45:1013-34 (Pubitemid 44436004)
16. Edginton AN, Theil FP, Schmitt W, Willmann S. (2008). Whole body physiologically-based pharmacokinetic models: their use in clinical drug development. Expert Opin Drug Metab Toxicol 4:1143-52
17. Edginton AN, Willmann S. (2008). Physiology-based simulations of a pathological condition: prediction of pharmacokinetics in patients with liver cirrhosis. Clin Pharmacokinet 47:743-52
18. Gabrielsson JL, Paalzow LK. (1983). A physiological pharmacokinetic model for morphine disposition in the pregnant rat. J Pharmacokinet Biopharm 11:147-63 (Pubitemid 14068174)
19. Gaulton A, Bellis LJ, Bento AP, et al. (2012). ChEMBL: a largescale bioactivity database for drug discovery. Nucleic Acids Res 40:D1100-7
20. Graham H, Walker M, Jones O, et al. (2012). Comparison of in-vivo and in-silico methods used for prediction of tissue: plasma partition coefficients in rat. J Pharm Pharmacol 64:383-96
21. Granero L, Santiago M, Cano J, et al. (1995). Analysis of ceftriaxone and ceftazidime distribution in cerebrospinal fluid of and cerebral extracellular space in awake rats by in vivo microdialysis. Antimicrob Agents Chemother 39:2728-31
22. Gueorguieva I, Nestorov IA, Murby S, et al. (2004). Development of a whole body physiologically based model to characterise the pharmacokinetics of benzodiazepines. 1: estimation of rat tissue-plasma partition ratios. J Pharmacokinet Pharmacodyn 31:269-98 (Pubitemid 39287337)
23. Hanada K, Akimoto S, Mitsui K, et al. (1998). Enantioselective tissue distribution of the basic drugs disopyramide, flecainide and verapamil in rats: role of plasma protein and tissue phosphatidylserine binding. Pharm Res 15:1250-6 (Pubitemid 28401717)
24. Harrison DK, Walker WF. (1979). Micro-electrode measurement of skin pH in humans during ischaemia, hypoxia and local hypothermia. J Physiol 291:339-50 (Pubitemid 9193962)
25. Hayakawa H, Takagi K, Takano YF, et al. (2002). Determinant of the distribution volume at steady state for novel quinolone pazufloxacin in rats. J Pharm Pharmacol 54:1229-36
26. Igari Y, Sugiyama Y, Sawada Y, et al. (1983). Prediction of diazepam disposition in the rat and man by a physiologically based pharmacokinetic model. J Pharmacokinet Biopharm 11:577-93 (Pubitemid 14070318)
27. Ishizaki J, Yokogawa K, Hirano M, et al. (1996). Contribution of lysosomes to the subcellular distribution of basic drugs in the rat liver. Pharm Res 13:902-6 (Pubitemid 26227748)
28. Itoh T, Sawada Y, Lin TH, et al. (1988). Kinetic analysis of phenytoin disposition in rats with experimental renal and hepatic diseases. J Pharmacobiodyn 11:289-308
29. Jansson R, Bredberg U, Ashton M. (2008). Prediction of drug tissue to plasma concentration ratios using a measured volume of distribution in combination with lipophilicity. J Pharm Sci 97:2324-39
30. Jones RD, Jones HM, Rowland M, et al. (2011). PhRMA CPCDC initiative on predictive models of human pharmacokinetics, part 2: comparative assessment of prediction methods of human volume of distribution. J Pharm Sci 100:4074-89
31. Joshi G, Tremblay RT, Martin SA, Fisher JW. (2010). Partition coefficients for nonane and its isomers in the rat. Toxicol Mech Methods 20:594-9
32. Large CH, Bison S, Sartori I, et al. (2011). The efficacy of sodium channel blockers to prevent phencyclidine-induced cognitive dysfunction in the rat: potential for novel treatments for schizophrenia. J Pharmacol Exp Ther 338:100-13
33. Lin JH, Lu AY. (1997). Role of pharmacokinetics and metabolism in drug discovery and development. Pharmacol Rev 49:403-49 (Pubitemid 28030947)
34. Lin JH, Yamazaki M. (2003). Role of P-glycoprotein in pharmacokinetics: clinical implications. Clin Pharmacokinet 42:59-98 (Pubitemid 36092258)
35. Liu W, Zi M, Naumann R, et al. (2011). Pak1 as a novel therapeutic target for antihypertrophic treatment in the heart. Circulation 124:2702-15
36. Malan A, Rodeau JL, Daull F. (1985). Intracellular pH in hibernation and respiratory acidosis in the European hamster. J Comp Physiol B 156:251-8
37. Mansor SM, Ward SA, Edwards G. (1991). The effect of fever on quinine and quinidine disposition in the rat. J Pharm Pharmacol 43:705-8
38. Meno-Tetang GM, Li H, Mis S, et al. (2006). Physiologically based pharmacokinetic modeling of FTY720 (2-amino-2[2-(-4-octylphenyl) ethyl]propane-1,3-diol hydrochloride) in rats after oral and intravenous doses. Drug Metab Dispos 34:1480-7 (Pubitemid 44285388)
39. Montgomery DC, Peck EA, Vining GG. (2006). Introduction to linear regression analysis. 4th ed. New Jersey: Wiley & Sons, Inc.
40. Murakami T, Yumoto R. (2011). Role of phosphatidylserine binding in tissue distribution of amine-containing basic compounds. Expert Opin Drug Metab Toxicol 7:353-64
41. Nagata O, Murata M, Kato H, et al. (1990). Physiological pharmacokinetics of a new muscle-relaxant, inaperisone, combined with its pharmacological effect on blood flow rate. Drug Metab Dispos 18:902-10
42. Nakajima Y, Hattori K, Shinsei M, et al. (2000). Physiologically-based pharmacokinetic analysis of grepafloxacin. Biol Pharm Bull 23: 1077-83
43. Obach RS, Lombardo F, Waters NJ. (2008). Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds. Drug Metab Dispos 36:1385-405 (Pubitemid 351929323)
44. Okezaki E, Terasaki T, Nakamura M, et al. (1988). Structure-tissue distribution relationship based on physiological pharmacokinetics for NY-198, a new antimicrobial agent, and the related pyridonecarboxylic acids. Drug Metab Dispos 16:865-74 (Pubitemid 19007234)
45. Olanoff L, Anderson JM. (1979). Controlled release of tetracycline II: development of an in vivo flow-limited pharmacokinetic model. J Pharm Sci 68:1151-5 (Pubitemid 10231253)
46. Panchagnula R, Thomas NS. (2000). Biopharmaceutics and pharmacokinetics in drug research. Int J Pharm 201:131-50 (Pubitemid 30394660)
47. Patel MM, Goyal BR, Bhadada SV, et al. (2009). Getting into the brain: approaches to enhance brain drug delivery. CNS Drugs 23:35-58
48. Payne MP, Kenny LC. (2002). Comparison of models for the estimation of biological partition coefficients. J Toxicol Environ Health A 65:897-931 (Pubitemid 34666781)
49. Plowchalk DR, Andersen ME, deBethizy JD. (1992). A physiologically based pharmacokinetic model for nicotine disposition in the Sprague- Dawley rat. Toxicol Appl Pharmacol 116:177-88
50. Poulin P, Krishnan K. (1995). A biologically-based algorithm for predicting human tissue: blood partition coefficients of organic chemicals. Hum Exp Toxicol 14:273-80
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 (Pubitemid 30080151)
52. Poulin P, Theil FP. (2002). Prediction of pharmacokinetics prior to in vivo studies. 1. Mechanism-based prediction of volume of distribution. J Pharm Sci 91:129-56 (Pubitemid 34074473)
53. Poulin P, Theil FP. (2009). Development of a novel method for predicting human volume of distribution at steady-state of basic drugs and comparative assessment with existing methods. J Pharm Sci 98:4941-61
54. R Development Core Team (2008). R: a language and environment for statistical computing. R Foundation for Statistical Computing: Vienna, Austria (Ref Type: Generic)
55. Rodgers T, Leahy D, Rowland M. (2005a). Physiologically based pharmacokinetic modeling 1: predicting the tissue distribution of moderate-to-strong bases. J Pharm Sci 94:1259-76 (Pubitemid 40904190)
56. 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: 1237-48 (Pubitemid 40904188)
57. Rodgers T, Rowland M. (2006). Physiologically based pharmacokinetic modelling 2: predicting the tissue distribution of acids, very weak bases, neutrals and zwitterions. J Pharm Sci 95:1238-57 (Pubitemid 43874439)
58. Rothe KF, Heisler N. (1986). Correction of metabolic alkalosis by HCl and acetazolamide: effects on extracellular and intracellular acid-base status in rats in vivo. Acta Anaesthesiol Scand 30:566-70 (Pubitemid 17183443)
59. Rowland YK, Jamei M, Yang J, et al. (2010). Physiologically based mechanistic modelling to predict complex drug-drug interactionsinvolving simultaneous competitive and time-dependent enzyme inhibition by parent compound and its metabolite in both liver and gut - the effect of diltiazem on the time-course of exposure to triazolam Eur J Pharm Sci 5:298-309
60. Sawada Y, Hanano M, Sugiyama Y, et al. (1984). Prediction of the volumes of distribution of basic drugs in humans based on data from animals. J Pharmacokinet Biopharm 12:587-96 (Pubitemid 15106934)
61. Schanker LS, Less MJ. (1977). Lung pH and pulmonary absorption of nonvolatile drugs in the rat. Drug Metab Dispos 5:174-8 (Pubitemid 8321949)
62. Schmitt W. (2008). General approach for the calculation of tissue to plasma partition coefficients. Toxicol In Vitro 22:457-67 (Pubitemid 351163539)
63. Siebert GA, Hung DY, Chang P, Roberts MS. (2004). Ion-trapping, microsomal binding, and unbound drug distribution in the hepatic retention of basic drugs. J Pharmacol Exp Ther 308:228-35 (Pubitemid 38090722)
64. Sugita O, Sawada Y, Sugiyama Y, et al. (1982). Physiologically based pharmacokinetics of drug-drug interaction: a study of tolbutamidesulfonamide interaction in rats. J Pharmacokinet Biopharm 10: 297-316 (Pubitemid 12035889)
65. Toon S, Rowland M. (1983). Structure-pharmacokinetic relationships among the barbiturates in the rat. J Pharmacol Exp Ther 225:752-63 (Pubitemid 13070899)
66. Toutain PL, Bousquet-Melou A. (2004). Volumes of distribution. J Vet Pharmacol Ther 27:441-53 (Pubitemid 39665131)
67. Tsuji A, Miyamoto E, Terasaki T, Yamana T. (1979). Physiological pharmacokinetics of beta-lactam antibiotics: penicillin V distribution and elimination after intravenous administration in rats. J Pharm Pharmacol 31:116-19 (Pubitemid 9084281)
68. Vaille A, Balansard G, Jadot G. (1993). Effects of a subacute treatment in rats by a fresh cola extract on EEG and pharmacokinetics. Pharmacol Biochem Behav 45:791-6
69. Waddell WJ, Bates RG. (1969). Intracellular pH. Physiol Rev 49: 285-329
70. Wilkinson GR. (1983). Plasma and tissue binding considerations in drug disposition. Drug Metab Rev 14:427-65 (Pubitemid 13077088)
71. Wood SC, Schaefer KE. (1978). Regulation of intracellular pH in lungs and other tissues during hypercapnia. J Appl Physiol 45:115-18 (Pubitemid 9197868)
72. Yata N, Toyoda T, Murakami T, et al. (1990). Phosphatidylserine as a determinant for the tissue distribution of weakly basic drugs in rats. Pharmaceut Res 7:1019-25 (Pubitemid 20366728)
73. Yoshikawa T, Sugiyama Y, Sawada Y, et al. (1984). Effect of pregnancy on tissue distribution of salicylate in rats. Drug Metab Dispos 12:500-5 (Pubitemid 14091828)
74. Zhao P, Zhang L, Grillo JA, et al. (2011). Applications of physiologically based pharmacokinetic (PBPK) modeling and simulation during regulatory review. Clin Pharmacol Ther 89:259-67.