Biokinetic Modeling and in Vitro–in Vivo Extrapolations

REFERENCES

• Barratt , M. D. 1995 . The role of structure–activity relationships and expert systems in alternative strategies for the determination of skin sensitisation, skin corrosivity and eye irritation . Altern. Lab. Anim. , 23 : 111 – 122 .
   Google Scholar
• Blaauboer , B. J. and Andersen , M. E. 2007 . The need for a new toxicity testing and risk analysis paradigm to implement REACH or any other large scale testing initiative. Letter to the Editor . Arch. Toxicol. , 81 : 385 – 387 .
   PubMed Web of Science ®Google Scholar
• Blaauboer , B. J. 2003 . Biokinetic and toxicodynamic modelling and its role in toxicological research and risk assessment . Altern. Lab. Anim. , 31 : 277 – 281 .
   PubMedGoogle Scholar
• Blaauboer , B. J. , Forsby , A. , Houston , J. B. , Beckman , M. , Combes , R. D. and DeJongh , J. 2000 . “ An integrated approach to the prediction of systemic toxicity using biokinetic models and biological in vitro test methods ” . In Progress in the reduction refinement and replacement of animal experimentation , Edited by: Balls , M. , van Zeller , A. M. and Halder , M. E. 525 – 536 . Amsterdam : Elsevier .
   Google Scholar
• Blaauboer , B. J. , Balls , M. , Barratt , M. , Casati , S. , Coecke , S. , Mohamed , M. K. , Moore , J. , Rall , D. , Smith , K. R. , Tennant , R. , Schwetz , B. A. , Stokes , W. S. and Younes , M. 1998 . 13th Meeting of the Scientific Group on Methodologies for the Safety Evaluation of Chemicals (SGOMSEC): Alternative testing methodologies and conceptual issues . Environ. Health Perspect. , 106 : 413 – 415 .
   PubMedGoogle Scholar
• Blaauboer , B. J. , Barratt , M. D. and Houston , J. B . 1999 . The integrated use of alternative methods in toxicological risk evaluation. ECVAM Integrated Testing Strategies Task Force Report 1 . Altern. Lab. Anim. , 27 : 229 – 237 .
   PubMed Web of Science ®Google Scholar
• Bouvier d'Yvoire , M. , Prieto , P. , Blaauboer , B. J. , Bois , F. Y. , Boobis , A. , Brochot , C. , Coecke , S. , Freidig , A. , Gundert-Remy , U. , Hartung , T. , Jacobs , M. N. , Lavé , T. , Leahy , D. E. , Lennernäs , H. , Loizou , G. D. , Meek , B. , Pease , C. , Rowland , M. , Spendiff , M. , Yang , J. and Zeilmaker , M. 2007 . Physiologically-based kinetic modelling (PBK modelling): Meeting the 3Rs agenda. The Report and Recommendations of ECVAM Workshop 63 . Altern. Lab. Anim. , 35 : 661 – 671 .
   PubMedGoogle Scholar
• Coecke , S. , Ahr , H. , Blaauboer , B. J. , Bremer , S. , Casati , S. , Castell , J. , Combes , R. , Corvi , R. , Crespi , C. L. , Cunningham , M. L. , Elaut , G. , Eletti , B. , Freidig , A. , Gennari , A. , Ghersi-Egea , J.-F. , Guillouzo , A. , Hartung , T. , Hoet , P. , Ingelman-Sundberg , M. , Munn , S. , Janssens , W. , Ladstetter , B. , Leahy , D. , Long , A. , Meneguz , A. , Monshouwer , M. , Morath , M. , Nagelkerke , F. , Pelkonen , O. , Ponti , J. , Prieto , P. , Richert , L. , Sabbioni , E. , Schaack , B. , Steiling , W. , Testai , E. , Vericat , J.-A. and Worth , A. 2006 . Metabolism: A bottleneck in in vitro toxicological test development. The report and recommendations of ECVAM Workshop 54 . Altern. Lab. Anim. , 34 : 49 – 84 .
   PubMed Web of Science ®Google Scholar
• Combes , R. , Barratt , M. and Balls , M. 2003 . An overall strategy for the testing of chemicals for human hazard and risk assessment under the EU REACH System . Altern. Lab. Anim. , 31 : 7 – 19 .
   PubMed Web of Science ®Google Scholar
• Combrier , E. , Métézeau , P. , Ronot , X. , Gachelin , H. and Adolphe , M. 1989 . Flow cytometric assessment of cell viability: A multifaceted analysis . Cytotechnology , 2 : 27 – 37 .
   PubMedGoogle Scholar
• Corvi , R. , Ahr , H.-J. , Albertini , S. , Blakey , D. H. , Clerici , L. , Coecke , S. , Douglas , G. R. , Gribaldo , L. , Groten , J. P. , Haase , B. , Hamernik , K. , Hartung , T. , Inoue , T. , Indans , I. , Maurici , D. , Orphanides , G. , Rembges , D. , Sansone , S.-A. , Snape , J. R. , Toda , E. , Tong , W. , van Delft , J. H. , Weis , B. and Schechtman , L. M. 2006 . Meeting report: Validation of toxicogenomics-based test systems: ECVAM–ICCVAM/NICEATM considerations for regulatory use . Environ. Health Perspect. , 114 : 420 – 429 .
   PubMed Web of Science ®Google Scholar
• Cronin , M. T. D. , Walker , J. D. , Jaworska , J. S. , Comber , M. H. I. , Watts , C. D. and Worth , A. P. 2003 . Use of QSAR in international decison-making frameworks to predict ecologic effects and environmental fate of chemical substances . Environ. Health Perspect. , 111 : 1376 – 1390 .
   PubMed Web of Science ®Google Scholar
• DeJongh , J. , Nordin-Andersson , M. , Ploeger , B. A. and Forsby , A. 1999 . Estimation of systemic toxicity of acrylamide by integration of in vitro data with kinetic simulations . Toxicol. Appl. Pharmacol. , 158 : 261 – 268 .
   PubMedGoogle Scholar
• DeJongh , J. , Verhaar , H. J. and Hermens , J. L. 1997 . A quantitative property–property relationship (QPPR) approach to estimate in vitro tissue–blood partition coefficients of organic chemicals in rats and humans . Arch.Toxicol , 72 : 17 – 25 .
   PubMed Web of Science ®Google Scholar
• de Kanter , R. , Monshouwer , M. , Meijer , D. K. F. and Groothuis , G. M. M . 2002 . Precision-cut organ slices as a tool to study toxicity and metabolism of xenobiotics with special reference to non-hepatic tissues . Curr. Drug Metab. , 3 : 39 – 59 .
   PubMed Web of Science ®Google Scholar
• de Kanter , R. , Monshouwer , M. , Draaisma , A. L. , De Jager , M. H. , De Graaf , I. A. M. , Proost , J. H. , Meijer , D. K. F. and Groothuis , G. M. M. 2004 . Prediction of whole-body metabolic clearance of drugs through the combined use of slices from rat liver, lung, kidney, small intestine and colon . Xenobiotica , 34 : 229 – 241 .
   PubMed Web of Science ®Google Scholar
• Eisenbrand , G. , Pool-Zobel , B. , Baker , V. , Balls , M. , Blaauboer , B. J. , Boobis , A. , Carere , A. , Kevekordes , S. , Lhuguenot , J.-C. , Pieters , R. and Kleiner , J. 2002 . Methods of in vitro toxicology . Food Chem. Toxicol. , 40 : 193 – 236 .
   PubMed Web of Science ®Google Scholar
• Union , European . 1986 . Council directive of 24 November 1986 on the approximation of laws, regulations and administrative provisions of the member states regarding the protection of animals used for experimental and other purposes (directive 86/609/EEC) . Off. J. Eur. Commun. , 29 ( L358 ) : 1 – 29 .
   Google Scholar
• Fischerova-Bergerova , V. and Diaz , M. L. 1986 . Determination and prediction of tissue–gas partition coefficients . Int. Arch. Occup. Environ. Health , 58 : 75 – 87 .
   PubMedGoogle Scholar
• Forsby , A. and Blaauboer , B. J. 2007 . Estimation of in vitro neurotoxicity data with biokinetic modelling for the estimation . Hum. Exp. Toxicol. , 26 : 333 – 338 .
   PubMed Web of Science ®Google Scholar
• Gargas , M. L. , Burgess , R. J. , Voisard , D. E , Cason , G. H. and Andersen , M. E. 1989 . Partition coefficients of low-molecular-weight volatile chemicals in various liquids and tissues . Toxicol. Appl. Pharmacol. , 98 : 87 – 99 .
   PubMed Web of Science ®Google Scholar
• Greim , H. , Arand , M. , Autrup , H. , Bolt , H. M. , Bridges , J. , Dybing , E. , Glomot , R. , Foa , V. and Schulte-Hermann , R. 2006 . Toxicological comments to the discussion about REACH . Arch. Toxicol. , 80 : 121 – 124 .
   PubMed Web of Science ®Google Scholar
• Grindon , C. , Combes , R. , Cronin , M. T. , Roberts , D. W. and Garrod , J. F. 2008 . Integrated decision-tree testing strategies for developmental and reproductive toxicity with respect to the requirements of the EU REACH legislation . Altern. Lab. Anim. , 36 ( suppl. 1 ) : 123 – 138 .
   PubMedGoogle Scholar
• Gubbels-van Hal , W. M. , Blaauboer , B. J. , Barentsen , H. M. , Hoitink , M. A. , Meerts , I. A. and van der Hoeven , J. C. 2005 . An alternative approach for the safety evaluation of new and existing chemicals, an exercise in integrated testing . Regul. Toxicol. Pharmacol. , 42 : 284 – 295 .
   PubMed Web of Science ®Google Scholar
• Gülden , M. , Mörchel , S. , Tahan , S. and Seibert , H. 2002 . Impact of protein binding on the availability and cytotoxic potency of organochlorine pesticides and chlorophenols in vitro . Toxicology , 175 : 201 – 213 .
   PubMed Web of Science ®Google Scholar
• Gülden , M. and Seibert , H. 2003 . In vitro–in vivo extrapolation: Estimation of human serum concentrations of chemicals equivalent to cytotoxic concentrations in vitro . Toxicology , 189 : 211 – 222 .
   PubMed Web of Science ®Google Scholar
• Hallier-Vanuxeem , D. , Prieto , P. , Culot , M. , Diallo , H. , Landry , C. , Tähti , H. and Cecchelli , R. 2009 . New strategy for alerting central nervous system toxicity: Integration of blood–brain barrier toxicity and permeability in neurotoxicity assessment . Toxicol. In Vitro , 23 : 447 – 453 .
   PubMedGoogle Scholar
• Harries , H. M. , Fletcher , S. T. , Duggan , C. M. and Baker , V. A. 2001 . The use of genomics technology to investigate gene expression changes in cultured human liver cells . Toxicol. In Vitro , 15 : 399 – 405 .
   PubMed Web of Science ®Google Scholar
• HCN: Health Council of the Netherlands . 2001 . Toxicity testing: A more efficient approach , The Hague : Health Council of the Netherlands .
   Google Scholar
• Heringa , M. B. , Scheurs , R. H. M. M. , Busser , F. , van der Saag , P. T. , van der Burg , B. and Hermens , J. L. M. 2004 . Toward more useful in vitro toxicity data with measured free concentrations . Environ. Sci.Technol. , 38 : 6263 – 6270 .
   PubMed Web of Science ®Google Scholar
• Houston , J. B. and Carlile , D. J. 1997 . Incorporation of in vitro drug metabolism data into physiologically-based pharmacokinetic models . Toxicol. In Vitro , 11 : 473 – 478 .
   PubMed Web of Science ®Google Scholar
• Hubatsch , I. , Ragnarsson , E. G. E. and Artursson , P. 2007 . Determination of drug permeability and prediction of drug absorption in Caco-2 monolayers . Nat. Protocols , 2 : 2111 – 2119 .
   PubMed Web of Science ®Google Scholar
• Hurni , M. A. , Noach , A. B. , Blom-Roosemalen , M. C. , de Boer , A. G. , Nagelkerke , J. F. and Breimer , D. D. 1993 . Permeability enhancement in Caco-2 cell monolayers by sodium salicylate and sodium taurodihydrofusidate: Assessment of effect-reversibility and imaging of transepithelial transport routes by confocal laser scanning microscopy . J. Pharmacol. Exp. Ther. , 267 : 942 – 950 .
   PubMed Web of Science ®Google Scholar
• Janer , G. , Hakkert , B. C. , Slob , W. , Vermeire , T. and Piersma , A. H. 2008 . A retrospective analysis of the two-generation study: What is the added value of the second generation? . Reprod. Toxicol , 24 : 97 – 102 .
   Google Scholar
• Jepson , G. W. , Hoover , D. K. , Black , R. K. , McCafferty , J. D. , Mahle , D. A. and Gearhart , J. M. 1994 . A partition coefficient determination method for nonvolatile chemicals in biological tissues . Fundam. Appl. Toxicol. , 22 : 519 – 524 .
   PubMedGoogle Scholar
• Kienhuis , A. S. , van de Poll , M. C. G. , Dejong , C. H. C. , Gottschalk , R. , van Herwijnen , M. , Boorsma , A. , Kleinjans , J. C. S. , Stierum , R. H. and van Delft , J. H. M. 2009 . A toxicogenomics-based parallelogram approach to evaluate the relevance of coumarin-induced responses in primary human hepatocytes in vitro for humans in vivo . Toxicol. In Vitro , 23 : 1163 – 1169 .
   PubMed Web of Science ®Google Scholar
• Kramer , N. I. 2010 . Measuring, modeling, and increasing the free concentration of test chemicals in cell assays , PhD thesis, Utrecht University .
   Google Scholar
• Kramer , N. I. , van Eijkeren , J. C. H. and Hermens , J. L. M. 2007 . Influence of albumin on sorption kinetics in solid-phase microextraction: Consequences for chemical analyses and uptake processes . Anal. Chem. , 79 : 6941 – 6948 .
   PubMedGoogle Scholar
• Kramer , N. I. , Hermens , J. L. M. and Schirmer , K. 2009 . The influence of modes of action and physicochemical properties of chemicals on the correlation between in vitro and acute fish toxicity data . Toxicol In Vitro , 23 : 1372 – 1379 .
   PubMedGoogle Scholar
• National Research Council . 2007 . Toxicity testing in the 21st century: A vision and a strategy , Washington, DC : National Academies Press .
   Google Scholar
• Nuwaysir , E. F. , Bittner , M. , Trent , J. , Barrett , J. C. and Afshari , C. A . 1999 . Microarrays and toxicology: The advent of toxicogenomics . Mol. Carcinogen. , 24 : 153 – 159 .
   PubMed Web of Science ®Google Scholar
• Pacifici , G. M. and Viani , A. 1992 . Methods of determining plasma and tissue binding of drugs . Clin. Pharmacokinet. , 23 : 449 – 468 .
   PubMed Web of Science ®Google Scholar
• Perbellini , L. , Brugnone , F. , Caretta , D. and Maranelli , G. 1985 . Partition coefficients of some industrial aliphatic hydrocarbons (C5–C7) in blood and human tissues . Br. J. Ind. Med. , 42 : 162 – 167 .
   PubMedGoogle Scholar
• Pfaller , W. , Balls , M. , Clothier , R. , Coecke , S. , Dierickx , P. , Ekwall , B. , Hanley , B. A. , Hartung , T. , Prieto , P. , Ryan , M. P. , Schmuck , G. , Sladowski , D. , Vericat , J.-A. , Wendel , A. , Wolf , A. and Zimmer , J. 2001 . Novel advanced in vitro methods for long-term toxicity testing. The report and recommendations of ECVAM Workshop 45 . Altern. Lab. Anim. , 29 : 393 – 426 .
   PubMedGoogle Scholar
• Pool-Zobel , B. L. , Lotzmann , N. , Knoll , M. , Kuchenmeister , F. , Lambertz , R. , Leucht , U. , Schröder , H. G. and Schmezer , P. 1994 . Detection of genotoxic effects in human gastric and nasal mucosa cells isolated from biopsy samples . Environ. Mol. Mutagen. , 24 : 23 – 45 .
   PubMed Web of Science ®Google Scholar
• Poulin , P. and Krishnan , K. 1996 . A tissue composition based algorithm for predicting tissue:air partition coefficients of organic chemicals . Toxicol. Appl. Pharmacol. , 136 : 126 – 130 .
   PubMed Web of Science ®Google Scholar
• Prieto , P. , Blaauboer , B. J. , de Boer , A. G. , Boveri , M. , Cecchelli , R. , Clemedson , C. , Coecke , S. , Forsby , A. , Galla , H.-J. , Garberg , P , Greenwood , J. , Price , A. and Tähti , H. 2004 . Blood–Brain barrier in vitro models and their application in toxicology. The report and recommendations of ECVAM Workshop 49 . Altern. Lab. Anim. , 32 : 37 – 50 .
   PubMedGoogle Scholar
• Punt , A. , Jeurissen , S. M. , Boersma , M. G. , Delatour , T. , Scholz , G. , Schilter , B. , Van Bladeren , P. J. and Rietjens , I. M. C. M. 2009 . Use of physiologically based biokinetic (PBBK) modeling to study estragole bioactivation and detoxification in humans as compared with male rats . Toxicol. Sci. , 110 : 255 – 269 .
   PubMed Web of Science ®Google Scholar
• Rietjens , I. M. C. M. , Boersma , M. G. , Zaleska , M. and Punt , A. 2008 . Differences in simulated liver concentrations of toxic coumarin metabolites in rats and different human populations evaluated through physiologically based biokinetic (PBBK) modeling . Toxicol. In Vitro , 22 : 1890 – 1901 .
   PubMedGoogle Scholar
• Russell , W. S. and Burch , R. L. 1959 . The principles of humane experimental technique , London : Methuen .
   Google Scholar
• Sato , A. and Nakajima , T. 1979 . A structure–activity relationship of some chlorinated hydrocarbons . Arch. Environ. Health , March/April : 69 – 75 .
   PubMedGoogle Scholar
• Shiran , M. R. , Proctor , N. J. , Howgate , E. M. , Rowland-Yeo , K. , Tucker , G. T. and Rostami-Hodjegan , A. 2006 . Prediction of metabolic drug clearance in humans: In vitro-in vivo extrapolation vs allometric scaling . Xenobiotica , 36 : 567 – 580 .
   PubMed Web of Science ®Google Scholar
• Sobels , F. H. 1980 . Evaluating the mutagenic potential of chemicals. The minimal battery and extrapolation problems . Arch. Toxicol. , 46 : 21 – 30 .
   PubMedGoogle Scholar
• Soffers , A. E. M. F. , Boersma , M. G. , Vaes , W. H. J. , Vervoort , J. , Tyrakowska , B. , Hermens , J. L. M. and Rietjens , I. M. C. M. 2001 . Computer-modeling-based QSARs for analyzing experimental data on biotransformation and toxicity . Toxicol. In Vitro , 15 : 539 – 551 .
   PubMed Web of Science ®Google Scholar
• Testa , B. , Balmat , A. L. , Long , A. and Judson , P. 2005 . Predicting drug metabolism—An evaluation of the expert system METEOR . Chem. Biodivers. , 2 : 872 – 885 .
   PubMed Web of Science ®Google Scholar
• Treijtel , N. , van Helvoort , H. , Barendregt , A. , Blaauboer , B. J. and van Eijkeren , J. C. H. 2005 . The use of sandwich-cultured rat hepatocytes to determine the intrinsic clearance of compounds with different extraction ratios: 7-Ethoxycoumarin and warfarin . Drug Metab. Dispos. , 33 : 1325 – 1332 .
   PubMed Web of Science ®Google Scholar
• Van de Bovenkamp , M. , Groothuis , G. M. M. , Meijer , D. K. F. and Olinga , P. 2007 . Liver fibrosis in vitro: Cell culture models and precision-cut liver slices . Toxicol. In Vitro , 21 : 545 – 557 .
   PubMed Web of Science ®Google Scholar
• Verwei , M. , van Burgsteden , J. A. , Krul , C. A. M. , van de Sandt , J. J. M. and Freidig , A. P. 2006 . Prediction of in vivo embryotoxic effect levels with a combination of in vitro studies and PBPK modeling . Toxicol. Lett. , 165 : 79 – 87 .
   PubMed Web of Science ®Google Scholar
• Vijverberg , H. P. , Oortgiesen , M. , Leinders , T. and van Kleef , R. G. 1994 . Metal interactions with voltage- and receptor-activated ion channels . Environ. Health Perspect. , 102 ( suppl. 3 ) : 153 – 158 .
   PubMedGoogle Scholar
• Walum , E. , Balls , M. , Bianchi , V. , Blaauboer , B. , Bolcsfoldi , G. , Guillouzo , A. , Moore , G. A. , Odland , L. , Reinhardt , C. and Spielmann , H. 1992 . ECITTS: An integrated approach to the application of in vitro test systems to the hazard assessment of chemicals . Altern. Lab. Anim. , 20 : 406 – 428 .
   Google Scholar
• Walum , E. , Nordin , M. , Beckman , M. and Odland , L. 1993 . Cellular methods for identification of neurotoxic chemicals and estimation of neurotoxicological risk . Toxicol. In Vitro , 7 : 321 – 326 .
   PubMed Web of Science ®Google Scholar
• Wortelboer , H. M. , deKruif , C. A , van Iersel , A. A. J. , Falke , H. E. , Noordhoek , J. and Blaauboer , B. J. 1991 . Comparison of cytochrome P450 isoenzyme profiles in rat liver and hepatocyte cultures . Biochem. Pharmacol. , 42 : 381 – 390 .
   PubMed Web of Science ®Google Scholar
• Worth , A. P. and Balls , M. 2002 . Alternative (non-animal) methods for chemicals testing: Current status and future prospects . Altern. Lab. Anim. , 30 ( suppl. 1 ) : 125
   PubMedGoogle Scholar