메뉴 건너뛰기




Volumn 409, Issue 2, 2010, Pages 412-422

Multimedia environmental chemical partitioning from molecular information

Author keywords

Domain of applicability; Multimedia environmental model; QSAR molecular descriptors; Quantitative structure fate relationships; Support vector regression; Uncertainty analysis

Indexed keywords

DOMAIN OF APPLICABILITY; ENVIRONMENTAL MODEL; MOLECULAR DESCRIPTORS; QUANTITATIVE STRUCTURES; SUPPORT VECTOR REGRESSION;

EID: 78649733909     PISSN: 00489697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.scitotenv.2010.10.016     Document Type: Article
Times cited : (3)

References (90)
  • 1
    • 33646494836 scopus 로고    scopus 로고
    • Estimating biodegradation half-lives for use in chemical screening
    • Aronson D., Boethling R., Howard P., Stiteler W. Estimating biodegradation half-lives for use in chemical screening. Chemosphere 2006, 63:1953-1960.
    • (2006) Chemosphere , vol.63 , pp. 1953-1960
    • Aronson, D.1    Boethling, R.2    Howard, P.3    Stiteler, W.4
  • 2
    • 0034564603 scopus 로고    scopus 로고
    • Artificial neural networks: fundamentals, computing, design, and application
    • Basheer I.A., Hajmeer M. Artificial neural networks: fundamentals, computing, design, and application. J Microbiol Meth 2000, 43:3-31.
    • (2000) J Microbiol Meth , vol.43 , pp. 3-31
    • Basheer, I.A.1    Hajmeer, M.2
  • 3
    • 0028929479 scopus 로고
    • Factors in intermedia extrapolation in biodegradability assessment
    • Boethling R.S., Howard P.H., Beauman A.J., Lanosche M.E. Factors in intermedia extrapolation in biodegradability assessment. Chemosphere 1995, 30:741-752.
    • (1995) Chemosphere , vol.30 , pp. 741-752
    • Boethling, R.S.1    Howard, P.H.2    Beauman, A.J.3    Lanosche, M.E.4
  • 4
    • 4644255502 scopus 로고    scopus 로고
    • Finding and estimating chemical property data for environmental assessment
    • Boethling R.S., Howard P.H., Meylan W.M. Finding and estimating chemical property data for environmental assessment. Environ Toxicol Chem 2004, 23:2290-2308.
    • (2004) Environ Toxicol Chem , vol.23 , pp. 2290-2308
    • Boethling, R.S.1    Howard, P.H.2    Meylan, W.M.3
  • 6
    • 84962440885 scopus 로고    scopus 로고
    • Theory and range of modern semiempirical molecular orbital methods
    • Bredow T., Jug K. Theory and range of modern semiempirical molecular orbital methods. Theor Chim Acta 2005, 113:1-14.
    • (2005) Theor Chim Acta , vol.113 , pp. 1-14
    • Bredow, T.1    Jug, K.2
  • 7
    • 0242628345 scopus 로고    scopus 로고
    • Expanding the applicability of multimedia fate models to polar organic chemicals
    • Breivik K., Wania F. Expanding the applicability of multimedia fate models to polar organic chemicals. Environ Sci Technol 2003, 37:4934-4943.
    • (2003) Environ Sci Technol , vol.37 , pp. 4934-4943
    • Breivik, K.1    Wania, F.2
  • 9
    • 33751211845 scopus 로고    scopus 로고
    • Atmospheric emissions of some POPs in Europe: a discussion of existing inventories and data needs
    • Breivik K., Vestreng V., Rozovskaya O., Pacyna J.M. Atmospheric emissions of some POPs in Europe: a discussion of existing inventories and data needs. Environ Sci Policy 2006, 9:663-674.
    • (2006) Environ Sci Policy , vol.9 , pp. 663-674
    • Breivik, K.1    Vestreng, V.2    Rozovskaya, O.3    Pacyna, J.M.4
  • 10
    • 33646227651 scopus 로고    scopus 로고
    • Structure-fate relationships of organic chemicals derived from the software packages E4CHEM and WHASSE
    • Brüggemann R., Restrepo G., Voigt K. Structure-fate relationships of organic chemicals derived from the software packages E4CHEM and WHASSE. J Chem Inf Model 2006, 46:894-902.
    • (2006) J Chem Inf Model , vol.46 , pp. 894-902
    • Brüggemann, R.1    Restrepo, G.2    Voigt, K.3
  • 11
    • 65249115333 scopus 로고    scopus 로고
    • Toward novel universal descriptors: charge fingerprints
    • Burden F.R., Polley M.J., Winkler D.A. Toward novel universal descriptors: charge fingerprints. J Chem Inf Model 2009, 49:710-715.
    • (2009) J Chem Inf Model , vol.49 , pp. 710-715
    • Burden, F.R.1    Polley, M.J.2    Winkler, D.A.3
  • 12
    • 0345548661 scopus 로고    scopus 로고
    • Comparison of support vector machine and artificial neural network systems for drug/nondrug classification
    • Byvatov E., Fechner U., Sadowski J., Schneider G. Comparison of support vector machine and artificial neural network systems for drug/nondrug classification. J Chem Inf Comput Sci 2003, 43:1882-1889.
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 1882-1889
    • Byvatov, E.1    Fechner, U.2    Sadowski, J.3    Schneider, G.4
  • 13
    • 2942552326 scopus 로고    scopus 로고
    • Incorporating Monte Carlo analysis into multimedia environmental fate models
    • Citra M.J. Incorporating Monte Carlo analysis into multimedia environmental fate models. Environ Toxicol Chem 2004, 23:1629-1633.
    • (2004) Environ Toxicol Chem , vol.23 , pp. 1629-1633
    • Citra, M.J.1
  • 15
    • 0036535497 scopus 로고    scopus 로고
    • Multimedia environmental distribution of toxics (Mend-Tox). I: hybrid compartmental-spatial modeling framework
    • Cohen Y., Cooter E.J. Multimedia environmental distribution of toxics (Mend-Tox). I: hybrid compartmental-spatial modeling framework. Pract Period Hazard Toxic Radioact Waste Manage 2002, 6:70-86.
    • (2002) Pract Period Hazard Toxic Radioact Waste Manage , vol.6 , pp. 70-86
    • Cohen, Y.1    Cooter, E.J.2
  • 16
    • 0036534438 scopus 로고    scopus 로고
    • Multimedia environmental distribution of toxics (Mend-Tox). II: software implementation and case studies
    • Cohen Y., Cooter E.J. Multimedia environmental distribution of toxics (Mend-Tox). II: software implementation and case studies. Pract Period Hazard Toxic Radioact Waste Manage 2002, 6:87-101.
    • (2002) Pract Period Hazard Toxic Radioact Waste Manage , vol.6 , pp. 87-101
    • Cohen, Y.1    Cooter, E.J.2
  • 17
    • 78649731527 scopus 로고    scopus 로고
    • European Commission. Technical guidance document on risk assessment, part III. Institute for Health and Consumer Protection, European Chemicals Bureau
    • European Commission. Technical guidance document on risk assessment, part III. Institute for Health and Consumer Protection, European Chemicals Bureau, 2003.
    • (2003)
  • 19
    • 0012959393 scopus 로고    scopus 로고
    • Use of QSARs in international decision-making frameworks to predict health effects of chemical substances
    • Cronin M.T., Walker J.D., Jaworska J.S., Comber M.H., Watts C.D., Worth A.P. Use of QSARs in international decision-making frameworks to predict health effects of chemical substances. Environ Health Perspect 2003, 111:1376-1390.
    • (2003) Environ Health Perspect , vol.111 , pp. 1376-1390
    • Cronin, M.T.1    Walker, J.D.2    Jaworska, J.S.3    Comber, M.H.4    Watts, C.D.5    Worth, A.P.6
  • 22
    • 0037315310 scopus 로고    scopus 로고
    • A decade of research in environmental QSAR
    • Devillers J. A decade of research in environmental QSAR. SAR QSAR Environ Res 2003, 14:1-6.
    • (2003) SAR QSAR Environ Res , vol.14 , pp. 1-6
    • Devillers, J.1
  • 24
    • 84899013173 scopus 로고    scopus 로고
    • Support vector regression machines. Advances in neural information processing systems 9
    • MIT Press, Denver, CO, USA, Dec 2-5
    • Drucker H., Burges C.J.C., Kaufman L., Smola A., Vapnik V. Support vector regression machines. Advances in neural information processing systems 9. Proceedings of the 1996 conference 1997, 155-161. MIT Press, Denver, CO, USA, Dec 2-5.
    • (1997) Proceedings of the 1996 conference , pp. 155-161
    • Drucker, H.1    Burges, C.J.C.2    Kaufman, L.3    Smola, A.4    Vapnik, V.5
  • 25
    • 0035470284 scopus 로고    scopus 로고
    • Estimation of molecular similarity based on 4D-QSAR analysis: formalism and validation
    • Duca J.S., Hopfinger A.J. Estimation of molecular similarity based on 4D-QSAR analysis: formalism and validation. J Chem Inf Comput Sci 2001, 41:1367-1387.
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 1367-1387
    • Duca, J.S.1    Hopfinger, A.J.2
  • 26
    • 0035796886 scopus 로고    scopus 로고
    • Ecological risk assessment of multimedia hazardous air pollutants: estimating exposure and effects
    • Efroymson R.A., Murphy D.L. Ecological risk assessment of multimedia hazardous air pollutants: estimating exposure and effects. Sci Total Environ 2001, 274(1-3):219-230.
    • (2001) Sci Total Environ , vol.274 , Issue.1-3 , pp. 219-230
    • Efroymson, R.A.1    Murphy, D.L.2
  • 27
    • 0031963558 scopus 로고    scopus 로고
    • Chemical dynamics of persistent organic pollutants: a sensitivity analysis relating soil concentration levels to atmospheric emissions
    • Eisenberg J.N.S., Bennett D.H., McKone T.E. Chemical dynamics of persistent organic pollutants: a sensitivity analysis relating soil concentration levels to atmospheric emissions. Environ Sci Technol 1998, 32:115-123.
    • (1998) Environ Sci Technol , vol.32 , pp. 115-123
    • Eisenberg, J.N.S.1    Bennett, D.H.2    McKone, T.E.3
  • 28
    • 20144389179 scopus 로고    scopus 로고
    • Comparing estimates of persistence and long-range transport potential among multimedia models
    • Fenner K., Scheringer M., Macleod M., Matthies M., McKone T., Stroebe M., et al. Comparing estimates of persistence and long-range transport potential among multimedia models. Environ Sci Technol 2005, 39:1932-1942.
    • (2005) Environ Sci Technol , vol.39 , pp. 1932-1942
    • Fenner, K.1    Scheringer, M.2    Macleod, M.3    Matthies, M.4    McKone, T.5    Stroebe, M.6
  • 30
    • 78649732664 scopus 로고    scopus 로고
    • BioSciences Group, Fujitsu Computer Systems, Beaverton
    • Fujitsu BGo CAChe software 2004, BioSciences Group, Fujitsu Computer Systems, Beaverton.
    • (2004) CAChe software
    • Fujitsu, B.1
  • 31
    • 33644935398 scopus 로고    scopus 로고
    • The importance of outlier detection and training set selection for reliable environmental QSAR predictions
    • Furusjö E., Svenson A., Rahmberg M., Andersson M. The importance of outlier detection and training set selection for reliable environmental QSAR predictions. Chemosphere 2006, 63:99-108.
    • (2006) Chemosphere , vol.63 , pp. 99-108
    • Furusjö, E.1    Svenson, A.2    Rahmberg, M.3    Andersson, M.4
  • 32
    • 33746070043 scopus 로고    scopus 로고
    • SVRC-QSPR model for predicting saturated vapor pressures of pure fluids
    • Godavarthy S.S., Robinson J.R.L., Gasem K.A.M. SVRC-QSPR model for predicting saturated vapor pressures of pure fluids. Fluid Phase Equilib 2006, 246:39-51.
    • (2006) Fluid Phase Equilib , vol.246 , pp. 39-51
    • Godavarthy, S.S.1    Robinson, J.R.L.2    Gasem, K.A.M.3
  • 34
    • 78649722519 scopus 로고    scopus 로고
    • Hall MA. Correlation-based Feature Selection for Machine Learning. Department of Computer Science. Ph.D. thesis. The University of Waikato, Hamilton, New Zealand
    • Hall MA. Correlation-based Feature Selection for Machine Learning. Department of Computer Science. Ph.D. thesis. The University of Waikato, Hamilton, New Zealand, 1999.
    • (1999)
  • 36
    • 0036793297 scopus 로고    scopus 로고
    • From narcosis to hyperspace: the history of QSAR
    • Hugo K. From narcosis to hyperspace: the history of QSAR. Quant Struct Act Relat 2002, 21:348-356.
    • (2002) Quant Struct Act Relat , vol.21 , pp. 348-356
    • Hugo, K.1
  • 37
    • 39449135396 scopus 로고    scopus 로고
    • The trouble with QSAR (or how i learned to stop worrying and embrace fallacy)
    • Johnson S.R. The trouble with QSAR (or how i learned to stop worrying and embrace fallacy). J Chem Inf Model 2008, 48:25-26.
    • (2008) J Chem Inf Model , vol.48 , pp. 25-26
    • Johnson, S.R.1
  • 39
    • 0002516003 scopus 로고
    • Basic considerations about trace constituents in the atmosphere is related to the fate of global pollutants
    • Wiley-Interscience, New York, Part I, I.H. Suffet (Ed.) Fate of pollutants in the air and water environment
    • Junge C.E. Basic considerations about trace constituents in the atmosphere is related to the fate of global pollutants. Advances in Environmental Science and Technology 1977, vol. 8. Wiley-Interscience, New York, Part I. I.H. Suffet (Ed.).
    • (1977) Advances in Environmental Science and Technology , vol.8
    • Junge, C.E.1
  • 40
    • 0034947720 scopus 로고    scopus 로고
    • Evaluation and comparison of multimedia mass balance models of chemical fate: application of EUSES and ChemCAN to 68 chemicals in Japan
    • Kawamoto K., MacLeod M., Mackay D. Evaluation and comparison of multimedia mass balance models of chemical fate: application of EUSES and ChemCAN to 68 chemicals in Japan. Chemosphere 2001, 44:599-612.
    • (2001) Chemosphere , vol.44 , pp. 599-612
    • Kawamoto, K.1    MacLeod, M.2    Mackay, D.3
  • 43
    • 0030270228 scopus 로고    scopus 로고
    • Engineering applications of the self-organizing map
    • Kohonen T., Oja E., Simula O., Visa A., Kangas J. Engineering applications of the self-organizing map. Proc IEEE 1996, 84(10):1358-1384.
    • (1996) Proc IEEE , vol.84 , Issue.10 , pp. 1358-1384
    • Kohonen, T.1    Oja, E.2    Simula, O.3    Visa, A.4    Kangas, J.5
  • 44
    • 0343247723 scopus 로고    scopus 로고
    • Error propagation in fucacity level-III models in the case of uncertain physicochemical properties
    • Kühne R., Breitkopf C., Schüürmann G. Error propagation in fucacity level-III models in the case of uncertain physicochemical properties. Environ Toxicol Chem 1997, 16:2067-2069.
    • (1997) Environ Toxicol Chem , vol.16 , pp. 2067-2069
    • Kühne, R.1    Breitkopf, C.2    Schüürmann, G.3
  • 45
    • 34250674562 scopus 로고    scopus 로고
    • Estimation of compartmental half-lives of organic compounds-structural similarity versus EPI-suite
    • Kühne R., Ebert R.-U., Schüürmann G. Estimation of compartmental half-lives of organic compounds-structural similarity versus EPI-suite. QSAR Comb Sci 2007, 26:542-549.
    • (2007) QSAR Comb Sci , vol.26 , pp. 542-549
    • Kühne, R.1    Ebert, R.-U.2    Schüürmann, G.3
  • 46
    • 73349083976 scopus 로고    scopus 로고
    • Chemical domain of QSAR models form atom-centered fragments
    • Kühne R., Ebert R.U., Schüürmann G. Chemical domain of QSAR models form atom-centered fragments. J Chem Inf Model 2009, 49:2660-2669.
    • (2009) J Chem Inf Model , vol.49 , pp. 2660-2669
    • Kühne, R.1    Ebert, R.U.2    Schüürmann, G.3
  • 47
    • 35348891404 scopus 로고    scopus 로고
    • Global fate of POPs: current and future research directions
    • Lohmann R., Breivik K., Dachs J., Muir D. Global fate of POPs: current and future research directions. Environ Pollut 2007, 150:150-165.
    • (2007) Environ Pollut , vol.150 , pp. 150-165
    • Lohmann, R.1    Breivik, K.2    Dachs, J.3    Muir, D.4
  • 49
    • 0037315359 scopus 로고    scopus 로고
    • A perspective on environmental models and QSARs
    • Mackay D., Webster E. A perspective on environmental models and QSARs. SAR QSAR Environ Res 2003, 14:7-16.
    • (2003) SAR QSAR Environ Res , vol.14 , pp. 7-16
    • Mackay, D.1    Webster, E.2
  • 50
    • 29344443998 scopus 로고    scopus 로고
    • Environmental persistence of chemicals
    • Mackay D., Webster E. Environmental persistence of chemicals. Environ Sci Pollut Res 2006, 13:43-49.
    • (2006) Environ Sci Pollut Res , vol.13 , pp. 43-49
    • Mackay, D.1    Webster, E.2
  • 52
    • 0038176177 scopus 로고    scopus 로고
    • The role of QSARs and fate models in chemical hazard and risk assessment
    • Mackay D., Hubbarde J., Webster E. The role of QSARs and fate models in chemical hazard and risk assessment. QSAR Comb Sci 2003, 22:106-112.
    • (2003) QSAR Comb Sci , vol.22 , pp. 106-112
    • Mackay, D.1    Hubbarde, J.2    Webster, E.3
  • 53
    • 78649759206 scopus 로고    scopus 로고
    • Quantitative structure fate relationships for multimedia environmental analysis. Ph.D. thesis. Universitat Rovira i Virgili, Tarragona, Spain
    • Martínez I, Quantitative structure fate relationships for multimedia environmental analysis. Ph.D. thesis. Universitat Rovira i Virgili, Tarragona, Spain, 2010.
    • (2010)
    • Martínez, I.1
  • 55
    • 33846096494 scopus 로고    scopus 로고
    • QSPR model of Henry's law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach
    • Modarresi H., Modarress H., Dearden J.C. QSPR model of Henry's law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach. Chemosphere 2007, 66:2067-2076.
    • (2007) Chemosphere , vol.66 , pp. 2067-2076
    • Modarresi, H.1    Modarress, H.2    Dearden, J.C.3
  • 56
    • 1042265247 scopus 로고    scopus 로고
    • Approaches to measure chemical similarity-a review
    • Nikolova N., Jaworska J. Approaches to measure chemical similarity-a review. QSAR Comb Sci 2003, 22:1006-1026.
    • (2003) QSAR Comb Sci , vol.22 , pp. 1006-1026
    • Nikolova, N.1    Jaworska, J.2
  • 57
    • 78649759998 scopus 로고    scopus 로고
    • NITE, National Institute of Technology and Evaluation
    • Chemical risk information platform (CHRIP) 2006, NITE, National Institute of Technology and Evaluation.
    • (2006) Chemical risk information platform (CHRIP)
  • 58
    • 35148898451 scopus 로고    scopus 로고
    • Guidance document on the validation of (quantitative) structure-activity relationship [(Q)SAR] models
    • OECD
    • Guidance document on the validation of (quantitative) structure-activity relationship [(Q)SAR] models. OECD Series on Testing and Assessment 2007, 69. OECD.
    • (2007) OECD Series on Testing and Assessment , vol.69
  • 59
    • 0000325341 scopus 로고
    • On lines and planes of closest fit to systems of points in space
    • Pearson K. On lines and planes of closest fit to systems of points in space. Phil Mag 1901, 2:559-572.
    • (1901) Phil Mag , vol.2 , pp. 559-572
    • Pearson, K.1
  • 60
    • 0035827381 scopus 로고    scopus 로고
    • Evidence for substantial variations of atmospheric hydroxyl radicals in the past two decades
    • Prinn R.G., Huang J., Weiss R.F., Cunnold D.M., Fraser P.J., Simmonds P.G., et al. Evidence for substantial variations of atmospheric hydroxyl radicals in the past two decades. Science 2001, 292:1882-1888.
    • (2001) Science , vol.292 , pp. 1882-1888
    • Prinn, R.G.1    Huang, J.2    Weiss, R.F.3    Cunnold, D.M.4    Fraser, P.J.5    Simmonds, P.G.6
  • 61
  • 62
    • 35748932917 scopus 로고    scopus 로고
    • A review of feature selection techniques in bioinformatics
    • Saeys Y., Inza I., Larranaga P. A review of feature selection techniques in bioinformatics. Bioinformatics 2007, 23:2507-2517.
    • (2007) Bioinformatics , vol.23 , pp. 2507-2517
    • Saeys, Y.1    Inza, I.2    Larranaga, P.3
  • 63
    • 35748984950 scopus 로고    scopus 로고
    • Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules
    • Schroeter T., Schwaighofer A., Mika S., Ter Laak A., Suelzle D., Ganzer U., et al. Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules. J Comput Aided Mol Des 2007, 21:651-664.
    • (2007) J Comput Aided Mol Des , vol.21 , pp. 651-664
    • Schroeter, T.1    Schwaighofer, A.2    Mika, S.3    Ter Laak, A.4    Suelzle, D.5    Ganzer, U.6
  • 64
    • 57549095014 scopus 로고    scopus 로고
    • External validation and prediction employing the predictive squared correlation coefficient-test set activity mean vs training set activity mean
    • Schüürmann G., Ebert R.-U., Chen J., Wang B., Kuühne R. External validation and prediction employing the predictive squared correlation coefficient-test set activity mean vs training set activity mean. J Chem Inf Model 2008, 48:2140-2145.
    • (2008) J Chem Inf Model , vol.48 , pp. 2140-2145
    • Schüürmann, G.1    Ebert, R.-U.2    Chen, J.3    Wang, B.4    Kuühne, R.5
  • 67
    • 78649725287 scopus 로고    scopus 로고
    • SRC. Interactive PhysProp Database Demo. Syracuse Research Corporation.SRC. EPI Suite v4.00. SRC
    • SRC. Interactive PhysProp Database Demo. Syracuse Research Corporation.SRC. EPI Suite v4.00. SRC, 2008.
    • (2008)
  • 70
    • 0043235835 scopus 로고    scopus 로고
    • Prediction of physicochemical properties based on neural network modelling
    • Taskinen J., Yliruusi J. Prediction of physicochemical properties based on neural network modelling. Adv Drug Deliv Rev 2003, 55:1163-1183.
    • (2003) Adv Drug Deliv Rev , vol.55 , pp. 1163-1183
    • Taskinen, J.1    Yliruusi, J.2
  • 71
    • 84930472725 scopus 로고    scopus 로고
    • The U.S. experience in promoting sustainable chemistry
    • Tickner J., Geiser K., Coffin M. The U.S. experience in promoting sustainable chemistry. Environ Sci Pollut Res 2005, 12:115-123.
    • (2005) Environ Sci Pollut Res , vol.12 , pp. 115-123
    • Tickner, J.1    Geiser, K.2    Coffin, M.3
  • 73
    • 0344497096 scopus 로고    scopus 로고
    • BETR-World: a geographically explicit model of chemical fate: application to transport of [alpha]-HCH to the Arctic
    • Toose L., Woodfine D.G., MacLeod M., Mackay D., Gouin J. BETR-World: a geographically explicit model of chemical fate: application to transport of [alpha]-HCH to the Arctic. Environ Pollut 2004, 128:223-240.
    • (2004) Environ Pollut , vol.128 , pp. 223-240
    • Toose, L.1    Woodfine, D.G.2    MacLeod, M.3    Mackay, D.4    Gouin, J.5
  • 74
    • 77950593042 scopus 로고    scopus 로고
    • A scientific milestone
    • Toussant M. A scientific milestone. Chem Eng News 2009, 87:3.
    • (2009) Chem Eng News , vol.87 , pp. 3
    • Toussant, M.1
  • 75
    • 78649755895 scopus 로고    scopus 로고
    • U.S. EPA, Persistence, bioaccumulative and toxic (PBT) profiler, Washington DC
    • U.S. EPA Office of pollution prevention and toxics 2001, U.S. EPA, Persistence, bioaccumulative and toxic (PBT) profiler, Washington DC. http://www.epa.gov/oppt/sf/tools/pbtprofiler.htm.
    • (2001) U.S. EPA Office of pollution prevention and toxics
  • 79
    • 0036780044 scopus 로고    scopus 로고
    • Global Government applications of analogues, SARs and QSARs to predict aquatic toxicity, chemical or physical properties, environmental fate parameters and health effects of organic chemicals
    • Walker J.D., Carlsen L., Hulzebos E., Simon-Hettich B. Global Government applications of analogues, SARs and QSARs to predict aquatic toxicity, chemical or physical properties, environmental fate parameters and health effects of organic chemicals. SAR QSAR Environ Res 2002, 13:607-616.
    • (2002) SAR QSAR Environ Res , vol.13 , pp. 607-616
    • Walker, J.D.1    Carlsen, L.2    Hulzebos, E.3    Simon-Hettich, B.4
  • 80
    • 42749092988 scopus 로고    scopus 로고
    • The importance of the domain of applicability in QSAR modeling
    • Weaver S., Gleeson M.P. The importance of the domain of applicability in QSAR modeling. J Mol Graph Model 2008, 26:1315-1326.
    • (2008) J Mol Graph Model , vol.26 , pp. 1315-1326
    • Weaver, S.1    Gleeson, M.P.2
  • 82
    • 0023965741 scopus 로고
    • A chemical language and information system. 1. Introduction to methodology and encoding rules
    • Weininger D. A chemical language and information system. 1. Introduction to methodology and encoding rules. J Chem Inf Comput Sci 1988, 28:31-36.
    • (1988) J Chem Inf Comput Sci , vol.28 , pp. 31-36
    • Weininger, D.1
  • 84
    • 33847068743 scopus 로고    scopus 로고
    • The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods
    • Worth A.P., Bassan A., De Bruijn J., Saliner A.G., Netzeva T., Patlewicz G., et al. The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods. QSAR Environ Res 2007, 18:111-125.
    • (2007) QSAR Environ Res , vol.18 , pp. 111-125
    • Worth, A.P.1    Bassan, A.2    De Bruijn, J.3    Saliner, A.G.4    Netzeva, T.5    Patlewicz, G.6
  • 85
    • 33845462550 scopus 로고    scopus 로고
    • Support vector machines: a recent method for classification in chemometrics
    • Xu Y., Zomer S., Brereton R.G. Support vector machines: a recent method for classification in chemometrics. Crit Rev Anal Chem 2006, 36:177-188.
    • (2006) Crit Rev Anal Chem , vol.36 , pp. 177-188
    • Xu, Y.1    Zomer, S.2    Brereton, R.G.3
  • 86
    • 0035273271 scopus 로고    scopus 로고
    • Neural network based temperature-dependent quantitative structure property relations (QSPRs) for predicting vapor pressure of hydrocarbons
    • Yaffe D., Cohen Y. Neural network based temperature-dependent quantitative structure property relations (QSPRs) for predicting vapor pressure of hydrocarbons. J Chem Inf Comput Sci 2001, 41:463-477.
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 463-477
    • Yaffe, D.1    Cohen, Y.2
  • 87
    • 0035470294 scopus 로고    scopus 로고
    • A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds
    • Yaffe D., Cohen Y., Espinosa G., Arenas A., Giralt F. A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds. J Chem Inf Comput Sci 2001, 41:1177-1207.
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 1177-1207
    • Yaffe, D.1    Cohen, Y.2    Espinosa, G.3    Arenas, A.4    Giralt, F.5
  • 88
    • 0036489454 scopus 로고    scopus 로고
    • Fuzzy ARTMAP and back-propagation neural networks based quantitative structure-property relationships (QSPRs) for octanol-water partition coefficient of organic compounds
    • Yaffe D., Cohen Y., Espinosa G., Arenas A., Giralt F. Fuzzy ARTMAP and back-propagation neural networks based quantitative structure-property relationships (QSPRs) for octanol-water partition coefficient of organic compounds. J Chem Inf Model 2002, 42:162-183.
    • (2002) J Chem Inf Model , vol.42 , pp. 162-183
    • Yaffe, D.1    Cohen, Y.2    Espinosa, G.3    Arenas, A.4    Giralt, F.5
  • 89
    • 0037266490 scopus 로고    scopus 로고
    • A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry's Law constant of organic compounds
    • Yaffe D., Cohen Y., Espinosa G., Giralt F., Arenas A. A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry's Law constant of organic compounds. J Chem Inf Comput Sci 2003, 43:85-112.
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 85-112
    • Yaffe, D.1    Cohen, Y.2    Espinosa, G.3    Giralt, F.4    Arenas, A.5
  • 90
    • 33644958205 scopus 로고    scopus 로고
    • Evaluating the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships
    • Zukowska B., Breivik K., Wania F. Evaluating the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships. Sci Total Environ 2006, 359:177-187.
    • (2006) Sci Total Environ , vol.359 , pp. 177-187
    • Zukowska, B.1    Breivik, K.2    Wania, F.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.