메뉴 건너뛰기




Volumn 110, Issue SUPPL. 6, 2002, Pages 957-963

Application of biologically based computer modeling to simple or complex mixtures

Author keywords

Chemical mixtures; Interaction threshold; Mixture formula; PBPK PD modeling; Physiologically based pharmacokinetic pharmacodynamic modelling; Reaction network modeling

Indexed keywords

1,1,1 TRICHLOROETHANE; BENZO[A]PYRENE; CHEMICAL COMPOUND; DIESEL FUEL; ENVIRONMENTAL CHEMICAL; ETHYLBENZENE; GASOLINE; PETROLEUM; TETRACHLOROETHYLENE; TOBACCO SMOKE; TOLUENE; TOXIC SUBSTANCE; TRICHLOROETHYLENE; VOLATILE ORGANIC COMPOUND;

EID: 12244298246     PISSN: 00916765     EISSN: None     Source Type: Journal    
DOI: 10.1289/ehp.02110s6957     Document Type: Review
Times cited : (38)

References (44)
  • 1
    • 0032466215 scopus 로고    scopus 로고
    • Current issues on chemical mixtures
    • Yang RSH, Suk WA. Current issues on chemical mixtures. Environ Health Perspect 106 (suppl 6):1261-1448 (1998).
    • (1998) Environ. Health Perspect. , vol.106 , Issue.SUPPL. 6 , pp. 1261-1448
    • Yang, R.S.H.1    Suk, W.A.2
  • 2
    • 0031778449 scopus 로고    scopus 로고
    • Gulf War Syndrome - A model for the complexity of biological and environmental interaction with human health
    • Jamal GA. Gulf War Syndrome -a model for the complexity of biological and environmental interaction with human health. Adverse Drug React Toxicol Rev 17:1-17 (1998).
    • (1998) Adverse Drug React. Toxicol. Rev. , vol.17 , pp. 1-17
    • Jamal, G.A.1
  • 3
    • 0000277871 scopus 로고    scopus 로고
    • Health risk and preventive research strategy for deployed U.S. forces from toxicologic interactions among potentially harmful agents
    • Washington, DC:National Academy Press
    • Yang RSH. Health risk and preventive research strategy for deployed U.S. forces from toxicologic interactions among potentially harmful agents. In: Strategies to Protect the Health of Deployed U.S. Forces: Assessing Health Risks to Deployed U.S. Forces, Washington, DC:National Academy Press, 2000;150-182.
    • (2000) Strategiesto Protect the Health of Deployed U.S. Forces: Assessing Health Risks to Deployed U.S. Forces , pp. 150-182
    • Yang, R.S.H.1
  • 4
    • 0029971959 scopus 로고    scopus 로고
    • Exploration of an interaction threshold for the joint toxicity of trichloroethylene and 1,1-dichloroethylene: Utilization of a PBPK model
    • El-Masri HA, Tessari JD, Yang RSH. Exploration of an interaction threshold for the joint toxicity of trichloroethylene and 1,1-dichloroethylene: utilization of a PBPK model. Arch Toxicol 70:527-539 (1996).
    • (1996) Arch. Toxicol. , vol.70 , pp. 527-539
    • El-Masri, H.A.1    Tessari, J.D.2    Yang, R.S.H.3
  • 5
    • 0035031341 scopus 로고    scopus 로고
    • Assessing interaction threshold for trichloroethylene, tetrachloroethylene, and 1,1,1-trichloroethane using gas uptake studies and PBPK modeling
    • Dobrev I, Anderson ME, Yang RSH. Assessing interaction threshold for trichloroethylene, tetrachloroethylene, and 1,1,1-trichloroethane using gas uptake studies and PBPK modeling. Arch Toxicol 75:134-144 (2001).
    • (2001) Arch. Toxicol. , vol.75 , pp. 134-144
    • Dobrev, I.1    Anderson, M.E.2    Yang, R.S.H.3
  • 6
    • 0036797822 scopus 로고    scopus 로고
    • In silico toxicology: Simulating interaction threshold for human exposure to mixtures of trichloroethylene, tetrachloroethylene, and 1,1,1-trichloroethane
    • Dobrev I, Anderson ME, Yang RSH. In silico toxicology: simulating interaction threshold for human exposure to mixtures of trichloroethylene, tetrachloroethylene, and 1,1,1-trichloroethane. Environ Health Perspect 110:1031-1039 (2002).
    • (2002) Environ. Health Perspect. , vol.110 , pp. 1031-1039
    • Dobrev, I.1    Anderson, M.E.2    Yang, R.S.H.3
  • 7
    • 12244282314 scopus 로고    scopus 로고
    • Evaluation of the mixture formula for occupational exposure to solvents
    • Abstract No. P-7. Conference on Application to Technology to Chemical Mixture Reasearch, 9-11 January Colorado State University, fort Collins, Colorado
    • Dennison JE, Andersen ME, Yang RSH. Evaluation of the mixture formula for occupational exposure to solvents. Abstract No. P-7. Conference on Application to Technology to Chemical Mixture Reasearch, 9-11 January 2001, Colorado State University, fort Collins, Colorado.
    • (2001)
    • Dennison, J.E.1    Andersen, M.E.2    Yang, R.S.H.3
  • 8
    • 12244258096 scopus 로고    scopus 로고
    • Evaluation of the adequacy of the mixture formula (EM) in preventing overexposure to some neurotoxic gasoline components
    • Abstract no. 52. American Industrial Hygiene Conference and Exposition, 2-7 June New Orleans, Louisiana
    • Dennison J, Andersen M, Yang R. Evaluation of the adequacy of the mixture formula (EM) in preventing overexposure to some neurotoxic gasoline components. Abstract no. 52. American Industrial Hygiene Conference and Exposition, 2-7 June 2001, New Orleans, Louisiana.
    • (2001)
    • Dennison, J.1    Andersen, M.2    Yang, R.3
  • 9
    • 0031149782 scopus 로고    scopus 로고
    • Physiologically based pharmacokinetic modeling of a ternary mixture of alkyl benzenes in rats and humans
    • Tardif R., Charest-Tardif G, Broder J., Krishnan K. Physiologically based pharmacokinetic modeling of a ternary mixture of alkyl benzenes in rats and humans. Toxicol Appl. Pharmacol 144:120-134 (1997).
    • (1997) Toxicol. Appl. Pharmacol. , vol.144 , pp. 120-134
    • Tardif, R.1    Charest-Tardif, G.2    Broder, J.3    Krishnan, K.4
  • 13
    • 0002915783 scopus 로고    scopus 로고
    • Construction of a molecular representation of a complex feedstock by Monte Carlo and quadrature methods
    • Campbell DM, Klein MT. Construction of a molecular representation of a complex feedstock by Monte Carlo and quadrature methods. Appl Catal AGen 160:41-54 (1997).
    • (1997) Appl. Catal. A Gen. , vol.160 , pp. 41-54
    • Campbell, D.M.1    Klein, M.T.2
  • 14
    • 0025206313 scopus 로고
    • Quantitative use of a model of compound information: Monte Carlo simulations of the reactions of complex macromolecules
    • McDermott JB, Libanati C, La Marca C, Klein MT. Quantitative use of a model of compound information: Monte Carlo simulations of the reactions of complex macromolecules. Ind Eng Chem Res 29:22-29 (1990).
    • (1990) Ind. Eng. Chem. Res. , vol.29 , pp. 22-29
    • McDermott, J.B.1    Libanati, C.2    La Marca, C.3    Klein, M.T.4
  • 15
    • 0028423602 scopus 로고
    • Representation of the molecular structure of petroleum resid through characterization and Monte Carlo modeling
    • Trauth DM, Stark SM, Petti TF, Neurok M, Klein MT. Representation of the molecular structure of petroleum resid through characterization and Monte Carlo modeling. Energy Fuels 8:576-580 (1994).
    • (1994) Energy Fuels , vol.8 , pp. 576-580
    • Trauth, D.M.1    Stark, S.M.2    Petti, T.F.3    Neurok, M.4    Klein, M.T.5
  • 16
    • 0028727474 scopus 로고
    • Computer generated reaction networks: On-the-fly calculation of species properties using computational quantum chemistry
    • Broadbelt LJ, Stark SM, Klein MT. Computer generated reaction networks: on-the-fly calculation of species properties using computational quantum chemistry. Chem Eng Sci 49:4991-5010 (1994).
    • (1994) Chem. Eng. Sci. , vol.49 , pp. 4991-5010
    • Broadbelt, L.J.1    Stark, S.M.2    Klein, M.T.3
  • 17
    • 0003055536 scopus 로고
    • Semiempirical molecular orbital methods
    • (Lipkowitz KB, Boyd DD, eds). New York:VCH Publishers
    • Stewart JJP. Semiempirical molecular orbital methods. In: Reviews of Computational Chemistry (Lipkowitz KB, Boyd DD, eds). New York:VCH Publishers, 1990.
    • (1990) Reviews of Computational Chemistry
    • Stewart, J.J.P.1
  • 18
    • 0000160792 scopus 로고
    • Automatic generation of a reaction mechanism for description of oxidation of higher hydrocarbons
    • Chevalier C, Warnatz J, Melenk H. Automatic generation of a reaction mechanism for description of oxidation of higher hydrocarbons. Ber Bunsen-Ges Phys Chem 94:1362-1367 (1990).
    • (1990) Ber. Bunsen-Ges. Phys. Chem. , vol.94 , pp. 1362-1367
    • Chevalier, C.1    Warnatz, J.2    Melenk, H.3
  • 19
    • 0021215984 scopus 로고
    • Computer-generation of reaction paths and rate equations in the thermal cracking of normal and branches paraffins
    • Clymans PJ, Froment GF. Computer-generation of reaction paths and rate equations in the thermal cracking of normal and branches paraffins. Comp Chem Eng 8:137-142 (1984).
    • (1984) Comp. Chem. Eng. , vol.8 , pp. 137-142
    • Clymans, P.J.1    Froment, G.F.2
  • 21
    • 0023842254 scopus 로고
    • Computer generation of reaction schemes and rate equations for thermal cracking
    • Hillerwaert LP, Dierickx JL, Froment GF. Computer generation of reaction schemes and rate equations for thermal cracking. AlChE J 34:17-24 (1988).
    • (1988) AlChE J. , vol.34 , pp. 17-24
    • Hillerwaert, L.P.1    Dierickx, J.L.2    Froment, G.F.3
  • 22
    • 0013292253 scopus 로고    scopus 로고
    • Automatic mechanistic kinetic modeling of gas oil catalytic cracking
    • Joshi PV, Sadasivan DI, Klein MT. Automatic mechanistic kinetic modeling of gas oil catalytic cracking. Rev. Proc Chem Eng 1:111-140 (1998)
    • (1998) Rev. Proc. Chem. Eng. , vol.1 , pp. 111-140
    • Joshi, P.V.1    Sadasivan, D.I.2    Klein, M.T.3
  • 23
    • 0026943945 scopus 로고
    • Structure-oriented lumping: Describing the chemistry of complex hydrocarbon mixtures
    • Quan RJ, Jaffe SB, Structure-oriented lumping: describing the chemistry of complex hydrocarbon mixtures. I&EC Res 31:2483-2497 (1992).
    • (1992) I&EC Res. , vol.31 , pp. 2483-2497
    • Quan, R.J.1    Jaffe, S.B.2
  • 24
    • 0016980819 scopus 로고
    • A lumping and reaction scheme for the catalytic cracking
    • Jacob SM, Gross B, Voltz SE, Weekman VW. A lumping and reaction scheme for the catalytic cracking. AlChE J 22:701-713 (1976).
    • (1976) AlChE J. , vol.22 , pp. 701-713
    • Jacob, S.M.1    Gross, B.2    Voltz, S.E.3    Weekman, V.W.4
  • 25
    • 0028410110 scopus 로고
    • Computer generated reaction modeling: On-the-fly generation species, reactions, and rates
    • Broadbelt LJ, Stark SM, Klein MT. Computer generated reaction modeling: on-the-fly generation species, reactions, and rates. Ind Eng Chem Res 33:790-799 (1994).
    • (1994) Ind. Eng. Chem. Res. , vol.33 , pp. 790-799
    • Broadbelt, L.J.1    Stark, S.M.2    Klein, M.T.3
  • 26
    • 0030086839 scopus 로고    scopus 로고
    • Computer generated reaction modeling: Decomposition and encoding algorithms for determing species uniqueness
    • Broadbelt LJ, Stark SM, Klein MT. Computer generated reaction modeling: decomposition and encoding algorithms for determing species uniqueness. Comp Chem Eng 20:113-129 (1996).
    • (1996) Comp. Chem. Eng. , vol.20 , pp. 113-129
    • Broadbelt, L.J.1    Stark, S.M.2    Klein, M.T.3
  • 27
    • 0001802788 scopus 로고
    • When you can't measure - Model
    • Neurock M, Klein MT. When you can't measure - model. Chemtech 23:26-32 (1993).
    • (1993) Chemtech. , vol.23 , pp. 26-32
    • Neurock, M.1    Klein, M.T.2
  • 28
    • 0004058949 scopus 로고
    • 6th ed. Colorado Springs, CO: Frank Seller Research Laboratory, U.S. Air Force Academy
    • Stewart JJP. MOPAC Reference Manual and Release Notes, 6th ed. Colorado Springs, CO: Frank Seller Research Laboratory, U.S. Air Force Academy, 1990.
    • (1990) MOPAC Reference Manual and Release Notes
    • Stewart, J.J.P.1
  • 29
    • 12244304724 scopus 로고    scopus 로고
    • Faculty Activities Publication. Piscataway, NJ: Rutgers University
    • Klein MT. Faculty Activities Publication. Piscataway, NJ: Rutgers University (2000).
    • (2000)
    • Klein, M.T.1
  • 30
    • 0030141240 scopus 로고    scopus 로고
    • Building useful models of complex reaction systems in petroleum refining
    • Quann RJ, Jaffe SB. Building useful models of complex reaction systems in petroleum refining. Chem Eng Sci 51:1615-1635 (1996).
    • (1996) Chem. Eng. Sci. , vol.51 , pp. 1615-1635
    • Quann, R.J.1    Jaffe, S.B.2
  • 31
    • 0013254324 scopus 로고    scopus 로고
    • Computer-assisted mechanistic modeling of n-hexadecane hydroisomerization over various bifunctional catalysts
    • Mizan TI, Klein MT. Computer-assisted mechanistic modeling of n-hexadecane hydroisomerization over various bifunctional catalysts. Catal Today 50:159-172 (1999).
    • (1999) Catal. Today , vol.50 , pp. 159-172
    • Mizan, T.I.1    Klein, M.T.2
  • 34
    • 0003440508 scopus 로고
    • Toxicological Profile for Polycyclic Aromatic Hydrocarbons (PAH) (Update)
    • ATSDR Atlanta, GA:Agency for Toxic Substances and Disease Registry
    • ATSDR. Toxicological Profile for Polycyclic Aromatic Hydrocarbons (PAH) (Update). Atlanta, GA:Agency for Toxic Substances and Disease Registry, 1995.
    • (1995)
  • 36
    • 0016228330 scopus 로고
    • Arene oxides: A new aspect of drug metabolism
    • Jerina DM, Daly JW. Arene oxides: a new aspect of drug metabolism. Science 185:573-582 (1974).
    • (1974) Science , vol.185 , pp. 573-582
    • Jerina, D.M.1    Daly, J.W.2
  • 37
    • 0002580682 scopus 로고    scopus 로고
    • Polycyclic aromatic hydrocarbon carcinogenesis
    • (Josephy PD, ed). New York: Oxford University Press
    • Josephy PD. Polycyclic aromatic hydrocarbon carcinogenesis. In: Molecular Toxicology (Josephy PD, ed). New York: Oxford University Press, 1997;315-351.
    • (1997) Molecular Toxicology , pp. 315-351
    • Josephy, P.D.1
  • 38
    • 0029080079 scopus 로고
    • Central role of radical cations in metabolic activation of polycyclic aromatic hydrocarbons
    • Cavalieri EL, Rogan EG. Central role of radical cations in metabolic activation of polycyclic aromatic hydrocarbons. Xenobiotica 25:677-688 (1995).
    • (1995) Xenobiotica , vol.25 , pp. 677-688
    • Cavalieri, E.L.1    Rogan, E.G.2
  • 39
    • 84963333706 scopus 로고
    • Linear free energy relationships in kinetic analyses: Applications of quantum chemistry
    • Neurock M, Klein MT. Linear free energy relationships in kinetic analyses: applications of quantum chemistry. Polycycl Aromat Comp 3:231-246 (1993).
    • (1993) Polycycl. Aromat. Comp. , vol.3 , pp. 231-246
    • Neurock, M.1    Klein, M.T.2
  • 40
    • 0002560131 scopus 로고    scopus 로고
    • Cytochrome P-140
    • (Josephy PD, ed). New Yor:Oxford University Press
    • Josephy PD. Cytochrome P-140. In: Molecular Toxicology (Josephy PD, ed). New Yor:Oxford University Press, 1997;209-252.
    • (1997) Molecular Toxicology , pp. 209-252
    • Josephy, P.D.1
  • 42
    • 0013294091 scopus 로고    scopus 로고
    • Principles of cancer chemotherapy
    • 5th ed. (Haskell CM, ed). Philadelphia: W.B. Saunders
    • Haskell CM. Principles of cancer chemotherapy. In: Cancer Treatment, 5th ed. (Haskell CM, ed). Philadelphia: W.B. Saunders, 2001;62-86.
    • (2001) Cancer Treatment , pp. 62-86
    • Haskell, C.M.1
  • 44
    • 0002010647 scopus 로고
    • Nucleotide metabolism
    • ed 2nd ed. New York:John Wiley & Sons
    • Voet D, Voet JG, ed. Nucleotide metabolism. In: Biochemistry, 2nd ed. New York:John Wiley & Sons, 1995;795-828.
    • (1995) Biochemistry , pp. 795-828
    • Voet, D.1    Voet, J.G.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.