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14th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2010) - Part 2

An integrated QSAR–PBPK modelling approach for predicting the inhalation toxicokinetics of mixtures of volatile organic chemicals in the rat

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Pages 107-128 | Received 22 Jul 2010, Accepted 21 Oct 2010, Published online: 09 Mar 2011

References

  • Haddad , S , Béliveau , M , Tardif , R and Krishnan , K . 2001 . A PBPK modeling-based approach to account for interactions in the health risk assessment of chemical mixtures . Tox. Sci. , 63 : 125 – 131 .
  • Krishnan , K , Haddad , S , Béliveau , M and Tardif , R . 2002 . Physiological modeling and extrapolation of pharmacokinetic interactions from binary to more complex chemical mixtures . Env. Health Persp. 110 supp. , 6 : 989 – 994 .
  • Haddad , S , Charest-Tardif , G , Tardif , R and Krishnan , K . 2000 . Validation of a physiological modeling framework for simulating the toxicokinetics of chemicals in mixture . Toxicol. Appl. Pharmacol. , 167 : 199 – 209 .
  • 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 .
  • Knaak , JB , Cary , CC , Power , F , Thompson , CB and Blancato , JN . 2004 . Physicochemical and biological data for the development of predictive organophosphorus pesticide QSARs and PBPK/PD models for human risk assessment . Cr. Rev. Toxicol. , 34 : 143 – 207 .
  • Wang , S , Zaharevitz , DW , Sharma , R , Marquez , VE , Lewin , NE and Du , L . 1994 . The discovery of novel, structurally diverse protein kinase C agonists through computer 3D-database pharmacophore search . J. Med. Chem. , 37 : 4479 – 4489 .
  • Ekins , S , Bravi , G , Binkley , S , Gillespie , JS , Ring , BJ and Wikel , JH . 1999 . Three and four dimensional-quantitative structure activity relationship analyses of CYP3A4 inhibitors . J. Pharmacol. Exp. Ther. , 290 : 429 – 438 .
  • Fouchécourt , M-O and Krishnan , K . 2000 . A QSAR-type PBPK model for inhaled chloroethanes . Toxicol. Sci. , 54 : 88
  • 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 .
  • 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 .
  • Gao , C , Govind , R and Tabak , HH . 1992 . Application of the group contribution method for predicting the toxicity of organic chemicals . Environ. Toxicol. Chem. , 11 : 631 – 636 .
  • Zhang , L , Zhou , PJ , Yang , F and Wang , ZD . 2007 . Computer-based QSARs for predicting mixture toxicity of benzene and its derivatives . Chemosphere , 67 : 396 – 401 .
  • Lin , Z , Yin , K , Shi , P , Wang , L and Yu , H . 2003 . Development of QSARs for predicting the joint effects between cyanogenic toxicants and aldehydes . Chem. Res. Toxicol. , 16 : 1365 – 1371 .
  • Lu , G , Wang , C , Tang , Z and Guo , X . 2007 . Joint toxicity of aromatic compounds to algae and QSAR study . Ecotoxicology , 16 : 485 – 490 .
  • Valerio Jr. , LG , Arvidson , KB , Chanderbhan , RF and Contrera , JF . 2007 . Prediction of rodent carcinogenic potential of naturally occurring chemicals in the human diet using high-throughput QSAR predictive modeling . Toxicol. Appl. Pharmacol. , 222 : 1 – 16 .
  • Matthews , EJ , Kruhlak , NL , Cimino , MC , Benz , D and Contrera , JF . 2006 . An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: II. Identification of genotoxicants, reprotoxicants, and carcinogens using in silico methods . Reg. Toxicol. Pharmacol. , 44 : 97 – 110 .
  • Jacobson-Kram , D and Contrera , JF . 2007 . Genetic toxicity assessment: Employing the best science for human safety evaluation. Part I: Early screening for potential human mutagens . Toxicol. Sci. , 96 : 16 – 20 .
  • Benigni , R . 2005 . Structure-activity relationship studies of chemical mutagens and carcinogens: Mechanistic investigations and prediction approaches . Chem. Rev. , 105 : 1767 – 1800 .
  • Benfenati , E , Benigni , R , Demarini , DM , Helma , C , Kirkland , D , Martin , TM , Mazzatorta , P , Ouédraogo-Arras , G , Richard , AM , Schilter , B , Schoonen , WGEJ , Snyder , RD and Yang , C . 2009 . Predictive models for carcinogenicity and mutagenicity: Frameworks, state-of-the-art, and perspectives . J. Env. Sci. Health, Part C, , 27 : 57 – 90 .
  • Hau , KM , Connell , DW and Richardson , BJ . 2000 . Use of partition models to evaluate guidelines for mixtures of volatile organic compounds . Regul. Toxicol. Pharmacol. , 32 : 36 – 41 .
  • Riviere , JE and Brooks , JD . 2005 . Predicting skin permeability from complex chemical mixtures . Toxicol. Appl. Pharmacol. , 208 : 99 – 110 .
  • Golla , S , Madihally , S , Robinson Jr. , RL and Gasem , KAM . 2009 . Quantitative structure–property relationship modeling of skin sensitization: A quantitative prediction . Toxicol. In Vitro , 23 : 454 – 465 .
  • Patlewicz , G , Aptula , AO , Roberts , DW and Uriarte , E . 2008 . A minireview of available skin sensitization (Q) SARs/expert systems . QSAR Comb. Sci. , 27 : 60 – 76 .
  • Kulkarni , A , Hopfinger , AJ , Osborne , R , Bruner , LH and Thompson , ED . 2001 . Prediction of eye irritation from organic chemicals using membrane-interaction QSAR analysis . Toxicol. Sci. , 59 : 335 – 345 .
  • Saliner , AG , Patlewicz , G and Worth , AP . 2008 . A Review of (Q)SAR models for skin and eye irritation and corrosion . QSAR Comb. Sci. , 27 : 49 – 59 .
  • Novic , M and Vracko , M . 2010 . QSAR Models for reproductive toxicity and endocrine disruption activity . Molecules , 15 : 1987 – 1999 .
  • Devillers , J , Marchand-Geneste , N , Carpy , A and Porcher , JM . 2006 . SAR and QSAR modelling of endocrine disruptors . SAR QSAR Env. Res. , 17 : 393 – 412 .
  • Cronin , MTD and Worth , AP . 2008 . (Q)SARs for predicting effects relating to reproductive toxicity . QSAR Comb. Sci. , 27 : 91 – 100 .
  • Wolcott , RM and Neal , RA . 1972 . Effect of structure on the rate of the mixed function oxidase catalyzed metabolism of a series of parathion analogs . Toxicol. Appl. Pharmacol. , 22 : 676 – 683 .
  • Wolcott , RM , Vaughn , WK and Neal , RA . 1972 . Comparison of the mixed function oxidase catalyzed metabolism of a series of dialkyl pnitrophenyl phosphorothionates . Toxicol. Appl. Pharmacol. , 22 : 213 – 220 .
  • 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 .
  • Tardif , R , Lapare , S , Krishnan , K and Brodeur , J . 1993 . Physiologically based modeling of the toxicokinetic interaction between toluene and m-xylene in the rat . Toxicol. Appl. Pharmacol. , 120 : 266 – 273 .
  • Tardif , R , Charest-Tardif , G , Brodeur , J and Krishnan , K . 1997 . Physiologically based modeling of a ternary mixture of alkyl benzenes in rats and humans . Toxicol. Appl. Pharmacol. , 144 : 120 – 134 .
  • Tardif , R , Laparé , S and Charest-Tardif , G . 1995 . Physiologically based pharmacokinetic modeling of a mixture of toluene and xylene in humans . Risk Anal. , 15 : 335 – 342 .
  • Haddad , S , Tardif , R , Charest-Tardif , G and Krishnan , K . 1999 . Physiological modeling of the toxicokinetic interactions in a quaternary mixture of aromatic hydrocarbons . Toxicol. Appl. Pharmacol. , 161 : 249 – 257 .
  • Thrall , KD and Poet , TS . 2000 . Determination of biokinetic interactions in chemical mixtures using real time breath analysis and physiologically based pharmacokinetic modeling . Toxicol. Environ. Health, Part A. , 59 : 653 – 670 .
  • Dobrev , ID , Andersen , ME and Yang , RSH . 2001 . Assessing interaction thresholds for trichloroethylene in combination with tetrachloroethylene and 1,1,1-trichloroethane using gas uptake studies and PBPK modeling . Arch. Toxicol. , 75 : 134 – 144 .
  • Arms , AD and Travis , CC . Reference Physiological Parameters in Pharmacokinetic Modeling, U.S. Environmental Protection Agency, Washington, DC. Office of Risk Analysis. NTIS, 1988
  • Martin , TM and Young , DM . 2001 . Prediction of the acute toxicity (96-h LC50) for organic compounds to the fathead minnow (Pimephales promelas) using a group contribution method . Chem. Res. Toxicol. , 14 : 1378 – 1385 .
  • Wold , S . 1991 . Validation of QSARs . QSAR. , 10 : 191 – 193 .
  • Haddad , S , Charest-Tardif , G and Krishnan , K . 2000 . Physiologically based modeling of the maximal effect of metabolic interactions on the kinetics of components of complex chemical mixtures . J. Toxicol. Env. Health, Part A. , 61 : 209 – 223 .
  • Guengerich , FP , Kim , DH and Iwasaki , M . 1991 . Role of human cytochrome P-450 IIE1 in the oxidation of many low molecular weight cancer suspects . Chem. Res. Toxicol. , 4 : 168 – 179 .
  • Tsakovska , I , Lessigiarska , I , Netzeva , T and Worth , AP . 2008 . A mini review of mammalian toxicity (Q)SAR models . QSAR Comb. Sci. , 27 : 41 – 48 .
  • Devillers , J and Devillers , H . 2009 . Prediction of acute mammalian toxicity from QSARs and interspecies correlations . SAR QSAR Env. Res. , 20 : 467 – 500 .
  • Hansch , C , Hoekman , D , Leo , A , Weininger , D and Selassie , CD . 2002 . Chem-bioinformatics: Comparative QSAR at the interface between chemistry and biology . Chem. Rev. , 102 : 783 – 812 .
  • Kurup , A . 2003 . C-QSAR: A database of 18,000 QSARs and associated biological and physical data . J. Comput. Aided Mol. Des. , 17 : 187 – 196 .
  • el-Masri , HA , Mumtaz , MM , Choudhary , G , Cibulas , W and De Rosa , CT . 2002 . Applications of computational toxicology methods at the Agency for Toxic Substances and Disease Registry . Int. J. Hyg. Environ. Health. , 205 : 63 – 69 .
  • Mumtaz , MM , Knauf , LA , Reisman , DJ , Peirano , WB , DeRosa , CT , Gombar , VK , Enslein , K , Carter , JR , Blake , BW , Huque , KI and Ramanujam , VMS . 1995 . Assessment of effect levels of chemicals from quantitative structure–activity relationship (QSAR) models. I. Chronic lowest-observed-adverse-effect level (LOAEL) . Toxicol. Lett. , 79 : 131 – 143 .
  • Cronin , MTD . 1996 . Quantitative structure activity relationship (QSAR) analysis of the acute sublethal neurotoxicity of solvents . Toxicol. Vitro. , 10 : 103 – 110 .
  • Cunningham , AR , Klopman , G and Rosenkranz , HS . 1998 . Identification of structural features and associated mechanisms of action for carcinogens in rats . Mutat. Res. , 405 : 9 – 28 .
  • Guillian , W and Naibin , B . 1998 . Structure activity relationships for rat and mouse LD50 of miscellaneous alcohols . Chemosphere , 36 : 1475 – 1483 .
  • Richard , AM . 1998 . Structure-based methods for predicting mutagenicity and carcinogenicity: Are we there yet? . Mutat. Res. , 400 : 493 – 507 .
  • Akers , KS , Sinks , GD and Schultz , TW . 1999 . Structure-toxicity relationships for selected halogenated aliphatic chemicals . Env. Toxicol. Pharmacol. , 7 : 33 – 39 .
  • Zhu , H , Martin , TM , Ye , L , Sedykh , A , Young , DM and Tropsha , A . 2009 . Quantitative structure-activity relationship modeling of rat acute toxicity by oral exposure . Chem. Res. Toxicol. , 22 : 1913 – 1921 .
  • Wang , B , Yu , G , Hu , H and Wang , L . 2007 . Quantitative structure-activity relationships and mixture toxicity of substituted benzaldehydes to Photobacterium phosphoreum . Bull. Env. Contam. Toxicol. , 78 : 503 – 509 .
  • Lin , Z , Yu , H , Wei , D , Wang , G , Feng , J and Wang , L . 2002 . Prediction of mixture toxicity with its total hydrophobicity . Chemosphere , 46 : 305 – 310 .
  • Lu , GH , Wang , C , Wang , PF and Chen , ZY . 2009 . Joint toxicity evaluation and QSAR modeling of aromatic amines and phenols to bacteria . Bull. Env. Contam. Toxicol. , 83 : 8 – 14 .
  • Yu , XH , Lin , ZF , Feng , JF , Xu , TL and Wang , LS . 2001 . Development of quantitative structure activity relationships in toxicity prediction of complex mixtures . Acta Pharmacol. Sin. , 22 : 45 – 49 .
  • Altenburger , R , Schmitt , H and Shüürmann , G . 2005 . Algal toxicity of nitrobenzenes: Combined effect analysis as a pharmacological probe for similar modes of interaction . Env. Toxicol. Chem. , 24 : 324 – 333 .
  • Barata , C , Calbet , A , Saiz , E , Ortiz , L and Bayona , JM . 2005 . Predicting single and mixture toxicity of petrogenic polycyclic aromatic hydrocarbons to the copepod Oithona davisae . Env. Toxicol. Chem. , 24 : 2992 – 2999 .
  • Krishnan , K and Brodeur , J . 1991 . Toxicological consequences of combined exposure to environmental pollutants . Arch. Complex Env. Studies. , 3 : 1 – 106 .
  • Haddad , S , Tardif , R , Boyd , J and Krishnan , K . “ Physiologically based modeling of pharmacokinetic interactions in chemical mixtures ” . In Quantitative Modeling in Toxicology K. Krishnan and M.E. Andersen, eds., John Wiley & Sons, Ltd, 2010
  • Pelekis , M and Krishnan , K . 1997 . Assessing the relevance of rodent data on chemical interactions for health risk assessment purposes: A case study with dichloromethan-toluene mixture . Regul. Toxicol. Pharmacol. , 25 : 79 – 86 .
  • Dennison , JE , Andersen , ME and Yang , RSH . 2003 . Characterization of the pharmacokinetics of gasoline using PBPK modeling with a complex mixtures chemical lumping approach . Inhal. Toxicol. , 15 : 961 – 986 .
  • Verhaar , HJM , Morroni , JR , Reardon , KF , Hays , SM , Gaver , DP , Carpenter , RL and Yang , RSH . 1997 . A proposed approach to study the toxicology of complex mixtures of petroleum products: The integrated use of QSAR, lumping analysis and PBPK/PD modeling . Env. Health Persp. 105 , suppl.1 : 179 – 195 .
  • Brown , RP , Delp , MD , Lindstedt , S , Rhomberg , LR and Beliles , RP . 1997 . Physiological parameter values for physiologically based pharmacokinetic models . Toxicol. Ind. Health. , 13 : 407 – 484 .
  • Evans , MV , Crank , WD , Yang , HM and Simmons , JE . 1994 . Applications of sensitivity analysis to a physiologically based pharmacokinetic model for carbon tetrachloride in rats . Toxicol. Appl. Pharmacol. , 128 : 36 – 44 .
  • Sweeney , LM , Gargas , ML , Strother , DE and Kedderis , GL . 2003 . Physiologically based pharmacokinetic model parameter estimation and sensitivity and variability analyses for acrylonitrile disposition in humans . Toxicol Sci. , 71 : 27 – 40 .
  • Clewell , HJ III , Lee , T and Carpenter , RL . 1994 . Sensitivity of physiologically based pharmacokinetic models to variation in model parameters: Methylene chloride . Risk Anal. , 14 : 521 – 531 .
  • Hetrick , DM , Jarabek , AM and Travis , CC . 1991 . Sensitivity analysis for physiologically based pharmacokinetic models . J. Pharm. and Biopharm. , 19 : 1 – 20 .
  • Kenyon , EM , Benignus , V , Eklund , C , Highfill , JW , Oshiro , WM , Samsam , TE and Bushnell , PJ . 2008 . Modeling the toxicokinetics of inhaled toluene in rats: Influence of physical activity and feeding status . J. Toxicol. Env. Health, Part A, , 71 : 249 – 265 .
  • 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 .
  • Andersen , ME , Gargas , ML , Clewell , HJ and Severin , KM . 1987 . Quantitative evaluation of the metabolic interaction between trichloroethylene and 1,1-dichloroethylene in vivo using gas uptake methods . Toxicol. Appl. Pharmacol. , 89 : 149 – 157 .
  • Keys , DA , Bruckner , JV , Srinivasa , M and Fisher , JW . 2003 . Tissue dosimetry expansion and cross-validation of rat and mouse physiologically based pharmacokinetic models for trichloroethylene . Toxicol. Sci. , 76 : 35 – 50 .
  • Dallas , CE , Srinivasa , M , Xiao , MC , Ramanathan , R , Varkonyi , P , Gallo , JM and Bruckner , JV . 1994 . Use of a physiologically based model to predict systemic uptake and respiratory elimination of perchloroethylene . Toxicol. Appl. Pharmacol. , 128 : 60 – 68 .

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