Analysis of Algorithms Predicting Blood:Air and Tissue:Blood Partition Coefficients from Solvent Partition Coefficients for Prevalent Components of JP-8 Jet Fuel

REFERENCES

• Abraham , M. H. , Kamlet , M. J. , Taft , R. W. , Doherty , R. M. and Weathersby , P. K. 1985 . Solubility properties in polymers and biological media. 2. The correlation and prediction of the solubilities of nonelectrolytes in biological tissues and fluids . J. Med. Chem , 28 : 865 – 870 . [INFOTRIEVE] [CSA]
   PubMed Web of Science ®Google Scholar
• Abou-Donia , M. B. , Wilmarth , K. R. , Jensen , K. F. , Oehme , F. W. and Kurt , T. L. 1996 . Neurotoxicity resulting from coexposure to pyridostigmine bromide, DEET, and permethrin: Implications of Gulf War chemical exposures . J. Toxicol. Environ. Health , 48 : 35 – 56 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Abu-Qare , A. W. and Abou-Donia , M. B. 2003 . Combined exposure to DEET (n, n-diethyl-m-toluamide) and permethrin: Pharmacokinetics and toxicological effects . J. Toxicol. Environ. Health B , 6 : 41 – 53 . [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Balaz , S. and Lukacova , V. 1999 . A model-based dependence of the human tissue/blood partition coefficients of chemicals on lipophilicity and tissue composition . Quant. Struct. Act. Relat , 18 : 361 – 368 . [CROSSREF] [CSA]
   Google Scholar
• Basak , S. C. , Mills , D. , Hawkins , D.M. and el Masri , H.A. 2002 . Prediction of tissue-air partition coefficients: a comparison of structure-based and property-based methods . SAR QSAR Environ. Res , 13 : 649 – 665 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Beliveau , M. and Krishnan , K. 2000 . Concentration dependency of rat blood: air partition coefficients of some volatile organic chemicals . J. Toxicol. Environ. Health A , 60 : 377 – 389 . [INFOTRIEVE] [CROSSREF] [CSA]
   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 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Fiserova-Bergerova , V. 1983 . “ Gases and their solubility: A review of fundamentals ” . In Modeling of Inhalation Exposure to Vapors: Uptake, Distribution and Elimination , Edited by: Fiserova-Bergerova , V. Vol. I , 3 – 28 . Boca Raton : CRC Press, Inc . ch. 1
   Google Scholar
• Fiserova-Bergerova , V. and Diaz , M. L. 1986 . Determination and prediction of tissue-gas partition coefficients . Int. Arch. Occup. Environ. Health , 58 : 75 – 87 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Fisher, J.W. 2005 Environmental Health Science Department Head, The University of Georgia, Athens, GA. Personal communication.
   Google Scholar
• Gargas , M. L. 1991 . Chemical-specific constants for physiologically-based pharmacokinetic models . CIIT Activities , 11 : 1 – 9 . [CSA]
   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 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Gargas , M. L. , Seybold , P. G. and Andersen , M. E. 1988 . Modeling the tissue solubilities and metabolic rate constant (Vmax) of halogenated methanes, ethanes, and ethylenes . Toxicol. Lett , 43 : 235 – 256 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Gearhart , J. M. , Mahle , D. A. , Greene , R. J. , Seckel , C. S. , Flemming , C. D. , Fisher , J. W. and Clewell , H. J. 1993 . Variability of physiology based pharmacokinetic (PBPK) model parameters and their effects on PBPK model predictions in a risk assessment for perchloroethylene (PCE) . Toxicol. Lett , 68 : 131 – 144 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Gute , B. D. and Basak , S. C. 2001 . Molecular similarity-based estimation of properties: a comparison of three structure spaces . J. Mol. Graph. Model , 20 : 95 – 109 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Jang , J. Y. , Droz , P. O. and Chung , H. K. 1999 . Uncertainties in physiologically based pharmacokinetic models caused by several input parameters . Int. Arch. Occup. Environ. Health , 72 : 247 – 254 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMedGoogle Scholar
• Jarnberg , J. and Johanson , G. 1995 . Liquid/air partition coefficients of the trimethylbenzenes . Toxicol. Ind. Health , 11 : 81 – 88 . [INFOTRIEVE] [CSA]
   PubMedGoogle 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 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMedGoogle Scholar
• Kaneko , T. , Horiuchi , J. and Sato , A. 2000b . Development of a physiologically based pharmacokinetic model of organic solvent in rats . Pharmacol. Res , 42 : 465 – 470 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMedGoogle Scholar
• Kaneko , T. , Wang , P. Y. and Sato , A. 2000a . Relationship between blood/air partition coefficients of lipophilic organic solvents and blood triglyceride levels . Toxicology , 143 : 203 – 208 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMedGoogle Scholar
• Kumarathasan , P. , Otson , R. and Chu , I. 1998 . Application of an automated HS-GC method in partition coefficient determination for xylenes and ethylbenzene in rat tissues . Chemosphere , 37 : 159 – 178 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMedGoogle Scholar
• McDougal , J. N. , Pollard , D. L. , Weisman , W. , Garrett , C. M. and Miller , T. E. 2000 . Assessment of skin absorption and penetration of JP-8 jet fuel and its components . Toxicol. Sci , 55 : 247 – 255 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Meulenberg , C. J. and Vijverberg , H. P. 2000 . Empirical relations predicting human and rat tissue:air partition coefficients of volatile organic compounds . Toxicol. Appl. Pharmacol , 165 : 206 – 216 . [PUBMED] [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Murphy , J. E. , Janszen , D. B. and Gargas , M. L. 1995 . An in vitro method for determination of tissue partition coefficients of non-volatile chemicals such as 2,3,7,8-tetrachlorodibenzo-p-dioxin and estradiol . J. Appl. Toxicol , 15 : 147 – 152 . [INFOTRIEVE] [CSA]
   PubMed Web of Science ®Google Scholar
• Paterson , S. and Mackay , D. 1989 . Correlation of tissue, blood, and air partition coefficients of volatile organic chemicals . Br. J. Ind. Med , 46 : 321 [INFOTRIEVE] [CSA]
   PubMedGoogle Scholar
• Payne , M. P. and Kenny , L. C. 2002 . Comparison of models for the estimation of biological partition coefficients . J. Toxicol. Environ. Health A , 65 : 897 – 931 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Peden-Adams , M. M. , EuDaly , J. , Eudaly , E. , Dudley , A. , Zeigler , J. , Lee , A. , Robbs , J. , Gilkeson , G. and Keil , D. E. 2001 . Evaluation of immunotoxicity induced by single or concurrent exposure to N, N-diethyl-m-toluamide (DEET), pyridostigmine bromide (PYR), and JP- 8 jet fuel . Toxicol. Ind. Health , 17 : 192 – 209 . [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Pierce , C. H. , Dills , R. L. , Silvey , G. W. and Kalman , D. A. 1996 . Partition coefficients between human blood or adipose tissue and air for aromatic solvents . Scand. J. Work Environ. Health , 22 : 112 – 118 . [INFOTRIEVE] [CSA]
   PubMedGoogle Scholar
• Poulin , P. and Krishnan , K. 1995a . A biologically-based algorithm for predicting human tissue: blood partition coefficients of organic chemicals . Hum. Exp. Toxicol , 14 : 273 – 280 . [INFOTRIEVE] [CSA]
   PubMed Web of Science ®Google Scholar
• Poulin , P. and Krishnan , K. 1995b . 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 . [INFOTRIEVE] [CSA]
   PubMed Web of Science ®Google Scholar
• Poulin , P. and Krishnan , K. 1996a . Molecular structure-based prediction of the partition coefficients of organic chemicals for physiological pharmacokinetic models . Toxicol. Methods , 6 : 117 – 137 . [CSA]
   Web of Science ®Google Scholar
• Poulin , P. and Krishnan , K. 1996b . 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 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Poulin , P. and Krishnan , K. 1996c . A tissue composition-based algorithm for predicting tissue:air partition coefficients of organic chemicals . Toxicol. Appl. Pharmacol. , 136 : 126 – 130 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Ritchie , G. D. , Still , K. R. , Rossi , J. , Bekkedal , M. Y. V. , Bobb , A. J. and Arfsten , D. P. 2003 . Biological and health effects of exposure to kerosene-based jet fuels and performance additives . J. Toxicol. Environ. Health B , 6 : 357 – 451 . [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Riviere , J. E. , Monteiro-Riviere , N. A. and Baynes , R. E. 2002 . Gulf War related exposure factors influencing topical absorption of 14C- permethrin . Toxicol. Lett , 135 : 61 – 71 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Robinson , P. J. Pharmacokinetic modeling of JP-8 jet fuel components I. Nonane and C9-C12 aliphatic components . AFRL-HE-WP-TR-2000-0046 . 2000 . Operational Toxicology Branch, Air Force Research Laboratory, Wright-Patterson AFB
   Google Scholar
• Robinson , P. J. 2001 . Toxicokinetic analysis of complex mixtures: an approach for evaluating exposure to the jet fuel JP-8 . Toxicol. Sci , 60 : 417 (abstract).[CSA]
   Google Scholar
• Rodgers , R. P. , Blumer , E. N. , Freitas , M. A. and Marshall , A. G. 1999 . Jet fuel chemical composition, weathering and identification as a contaminant at a remediation site, determined by Fourier transform ion cyclotron resonance mass spectrometry . Anal. Chem , 71 : 5171 – 5176 . [CROSSREF] [CSA]
   Google Scholar
• Sterner, T. R., Robinson, P. J., Mattie, D. R., and Burton, G. A. 2004. Analysis of algorithms predicting blood:air and tissue:blood partition coefficients from solvent partition coefficients for use in complex mixture physiologically based pharmacokinetic/pharmacodynamic modeling. Air Force Research Laboratory, Human Effectiveness Directorate, Wright-Patterson AFB, OH. AFRL-HE-WP-TR-2004-0032. http://stinet.dtic.mil
   Google Scholar
• Sweeney , L. M. , Shuler , M. L. , Quick , D. J. and Babish , J. G. 1996 . A preliminary physiologically based pharmacokinetic model for naphthalene and naphthalene oxide in mice and rats . Ann. Biomed. Eng , 24 : 305 – 320 . [INFOTRIEVE] [CSA]
   PubMed Web of Science ®Google Scholar
• Tardif , R. , Lapare , S. , Charest-Tardif , G. , Brodeur , J. and Krishnan , K. 1995 . Physiologically-based pharmacokinetic modeling of a mixture of toluene and xylene in humans . Risk Anal , 15 : 335 – 342 . [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Tichy , M. 1991 . QSAR approach to estimation of the distribution of xenobiotics and the target organ in the body . Drug Metab. Drug Interact , 9 : 191 – 200 . [CSA]
   PubMedGoogle Scholar
• Yang , R. S. , Thomas , R. S. , Gustafson , D. L. , Campain , J. , Benjamin , S. A. , Verhaar , H. J. and Mumtaz , M. M. 1998 . Approaches to developing alternative and predictive toxicology based on PBPK/PD and QSAR modeling . Environ. Health Perspect , 106 : 1385 – 1393 . [INFOTRIEVE] [CSA]
   PubMed Web of Science ®Google Scholar
• Yaws , C. L. , Nijhawan , S. , Balundgi , D. R. and Tripathi , S. 1999 . “ Solubility in water and octanol-water partition coefficient ” . In Chemical Properties Handbook , Edited by: Yaws , C. L. 364 – 388 . New York : McGraw-Hill . chapter 15
   Google Scholar