An integrated QSPR–PBPK modelling approach for in vitro–in vivo extrapolation of pharmacokinetics in ratsFootnote†

†Presented at the 13^th International Workshop on QSARs in the Environmental Sciences (QSAR 2008), 8–12 June 2008, Syracuse, USA.

References

• Cicolella , A . 2006 . Glycol ethers reproductive risks . Gynecol. Obstet. Fertil. , 34 : 955 – 963 .
   PubMedGoogle Scholar
• Wilson , MP , Hammond , K , Nicas , M and Hubbard , AE . 2007 . Worker exposure to volatile organic compounds in the vehicle repair industry . J. Occup. Environ. Hyg. , 4 : 301 – 310 .
   PubMed Web of Science ®Google Scholar
• Andersen , ME . 2003 . Toxicokinetic modeling and its applications in chemical risk assessment . Toxicol. Lett. , 138 : 9 – 27 .
   PubMed Web of Science ®Google Scholar
• Krishnan , K and Andersen , ME . 2001 . “ Physiologically based pharmacokinetic modeling in toxicology ” . In Principles and Methods of Toxicology , 4th , Edited by: Hayes , AW . 193 – 241 . Philadelphia : Taylor & Francis .
   Google Scholar
• Gallo , JM , Lam , FC and Perrier , DG . 1987 . Area method for the estimation of partition coefficients for physiological pharmacokinetic models . J. Pharmacokinet. Biopharm. , 15 : 271 – 280 .
   PubMedGoogle Scholar
• Lam , G , Chen , ML and Chiou , WL . 1982 . Determination of tissue to blood partition coefficients in physiologically-based pharmacokinetic studies . J. Pharm. Sci. , 71 : 454 – 456 .
   PubMed Web of Science ®Google Scholar
• Sato , A and Nakajima , T . 1979 . Partition coefficients of some aromatic hydrocarbons and ketones in water, blood and oil . Br. J. Ind. Med. , 36 : 231 – 234 .
   PubMedGoogle Scholar
• Gargas , ML , Burgess , RJ , Voisard , DE , Cason , GH and Andersen , ME . 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
• Thrall , KD , Gies , RA , Muniz , J , Woodstock , AD and Higgins , G . 2002 . Route-of-entry and brain tissue partition coefficients for common superfund contaminants . J. Toxicol. Environ. Health A. , 65 : 2075 – 2086 .
   PubMed Web of Science ®Google Scholar
• Smith , AQ , Campbell , JL , Keys , DA and Fisher , JW . 2005 . Rat tissue and blood partition coefficients for n-alkanes (C8 to C12) . Int. J. Toxicol. , 2 : 435 – 441 .
   Google Scholar
• Gargas , ML , Seybold , PG and Andersen , ME . 1988 . Modeling the tissue solubilities and metabolic rate constant (Vmax) of halogenated methanes, ethanes, and ethylenes . Toxicol. Lett. , 43 : 235 – 256 .
   PubMed Web of Science ®Google Scholar
• Mortensen , N , Eide , I , Zahlsen , K and Nilsen , OG . 2000 . Prediction of in vivo metabolic clearance of 25 different petroleum hydrocarbons by a rat liver head-space technique . Arch. Toxicol. , 74 : 308 – 312 .
   PubMed Web of Science ®Google Scholar
• Poulin , P and Krishnan , K . 1996a . 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
• Poulin , P and Krishnan , K . 1996 . A mechanistic algorithm for predicting blood:air partition coefficients of organic chemicals with the consideration of reversible binding in hemoglobin . Toxicol. Appl. Pharmacol. , 136 : 131 – 137 .
   PubMed Web of Science ®Google Scholar
• Meulenberg , CJ and Vijverberg , HP . 2000 . Empirical relations predicting human and rat tissue:air partition coefficients of volatile organic compounds . Toxicol. Appl. Pharmacol. , 165 : 206 – 216 .
   PubMed Web of Science ®Google Scholar
• Meulenberg , CJ , Wijnker , AG and Vijverberg , HP . 2003 . Relationship between olive oil:air, saline:air, and rat brain:air partition coefficients of organic solvents in vitro . J. Toxicol. Environ. Health A. , 66 : 1985 – 1998 .
   PubMed Web of Science ®Google Scholar
• Basak , SC , Mills , D , Hawkins , DM and El-Masri , HA . 2002 . Prediction of tissue-air partition coefficients: a comparison of structure-based and property-based methods . SAR QSAR Environ. Res. , 13 : 649 – 665 .
   PubMed Web of Science ®Google Scholar
• Basak , SC , Mills , D and Gute , BD . 2006 . Prediction of tissue: air partition coefficients – theoretical vs. experimental methods . SAR QSAR Environ. Res. , 17 : 515 – 532 .
   PubMed Web of Science ®Google Scholar
• Waller , CL , Evans , MV and Mckinney , JD . 1996 . Modeling the cytochrome P450-mediated metabolism of chlorinated volatile organic compounds . Drug. Metab. Dispos. , 24 : 203 – 210 .
   PubMed Web of Science ®Google Scholar
• Béliveau , M , Tardif , R and Krishnan , K . 2003 . Quantitative structure property relationships for physiologically based pharmacokinetic modeling of volatile organic chemicals in rats . Toxicol. Appl. Pharmacol. , 189 : 221 – 232 .
   PubMed Web of Science ®Google Scholar
• Béliveau , M , Lipscomb , J , Tardif , R and Krishnan , K . 2005 . Quantitative structure–property relationships for interspecies extrapolation of the inhalation pharmacokinetics of organic chemicals . Chem. Res. Toxicol. , 18 : 475 – 485 .
   PubMed Web of Science ®Google Scholar
• Beliveau , M and Krishnan , K . 2005 . A spreadsheet program for modeling quantitative structure–pharmacokinetic relationships for inhaled volatile organics in humans . SAR QSAR Environ. Res. , 16 : 63 – 77 .
   PubMed Web of Science ®Google Scholar
• Hansen , H , Rasmussen , P , Fredenslund , A , Schiller , M and Gmehling , J . 1991 . Vapor–liquid equilibria by UNIFAC group contribution: 5. revision and extension . Ind. Eng. Chem. Res. , 30 : 2352 – 58 .
   Web of Science ®Google Scholar
• Tardif , R , Charest-Tardif , G , Brodeur , J and Krishnan , K . 1997 . Physiologically based pharmacokinetic modeling of a ternary mixture of alkyl benzenes in rats and humans . Toxicol. Appl. Pharmacol. , 144 : 120 – 134 .
   PubMed Web of Science ®Google Scholar
• Ramsey , JC and Andersen , ME . 1984 . A physiologically based description of the inhalation pharmacokinetics of styrene in rats and humans . Toxicol. Appl. Pharmacol. , 73 : 159 – 175 .
   PubMed Web of Science ®Google Scholar
• Zahlsen , K , Eide , I , Nilsen , AM and Nilsen , OG . 1992 . Inhalation kinetics of C6 to C10 aliphatic, aromatic and naphthenic hydrocarbons in rat after repeated exposures . Pharmacol. Toxicol. , 71 : 144 – 149 .
   PubMedGoogle Scholar
• Poulin , P and Krishnan , K . 1995 . An algorithm for predicting tissue: blood partition coefficients of organic chemicals from n-octanol: water partition coefficient data . J. Toxicol. Environ. Health. , 46 : 117 – 129 .
   PubMed Web of Science ®Google Scholar
• Poulin , P and Krishnan , K . 1996 . Molecular structure-based prediction of partition coefficients of organic chemicals for physiological pharmacokinetic models . Toxicol. Methods , 6 : 117 – 137 .
   Web of Science ®Google Scholar
• US EPA . 2006 . Approaches for the application of physiologically based pharmacokinetic (PBPK) models and supporting data in risk assessment , Final Report EPA/600/R-05/043F Washington, DC : U.S. Environmental Protection Agency .
   Google Scholar
• Poulin , P , Beliveau , M and Krishnan , K . 1999 . “ Mechanistic animal-replacement approaches for predicting pharmacokinetics of organic chemicals ” . In Toxicity Assessment Alternatives: Methods, Issues and Opportunities , Edited by: Salem , H and Katz , SA . 115 – 139 . Totowa, NJ : Humana Press Inc .
   Google Scholar
• Fouchécourt , M-O and Krishnan , K . 2000 . A QSAR-type PBPK model for inhaled chloroethanes . Toxicol. Sci. , 54 : 88
   PubMedGoogle Scholar