Prediction of Aquatic Toxicity Mode of Action Using Linear Discriminant and Random Forest Models

Journal of Chemical Information and Modeling - Tập 53 Số 9 - Trang 2229-2239 - 2013
Todd M. Martin1, Chris Grulke2, Douglas Young1, Christine L. Russom3, Nina Y. Wang4, Crystal R. Jackson5, Mace G. Barron5
1National Risk Management Research Laboratory, U.S. Environmental Protection Agency, 26 West Martin Luther King Drive, Cincinnati, Ohio 45268, United States
2National Exposure Research Laboratory, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27711, United States
3National Health and Environmental Effects Research Laboratory, U.S. Environmental Protection Agency, 6201 Congdon Boulevard, Duluth, Minnesota 55804, United States
4National Center for Environmental Assessment, U.S. Environmental Protection Agency, 26 West Martin Luther King Drive, Cincinnati, Ohio 45268, United States
5National Health and Environmental Effects Research Laboratory, U.S. Environmental Protection Agency, 1 Sabine Island Drive, Gulf Breeze, Florida 32561, United States

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Tài liệu tham khảo

National Research Council, 2007, Toxicity testing in the 21st century: A vision and a strategy. National Academy of Sciences, Washington, DC

Auer C. M., 1990, Environ. Health Perspect., 87, 183, 10.1289/ehp.9087183

Benigni R., 1996, Mutat. Res., Genet. Toxicol., 371, 29, 10.1016/S0165-1218(96)90092-0

Schultz T. W., 1998, Comparative QSAR, 51

Abernethy S. G., 1988, Environ. Toxicol. Chem., 7, 469, 10.1897/1552-8618(1988)7[469:VFCFNI]2.0.CO;2

Cronin M. T. D., 1996, Chemosphere, 32, 1453, 10.1016/0045-6535(96)00054-9

Mekenyan O. G., 1993, SAR QSAR Environ. Res., 1, 335, 10.1080/10629369308029895

Ren S., 2002, Toxicol. Lett., 133, 127, 10.1016/S0378-4274(02)00104-2

Aptula A. O., 2002, Quant. Struct.-Act. Relat., 21, 12, 10.1002/1521-3838(200205)21:1<12::AID-QSAR12>3.0.CO;2-M

Russom C. L., 1997, Environ. Toxicol. Chem., 16, 948, 10.1002/etc.5620160514

Mishra R. K., 2001, J. Chem. Inf. Comput. Sci., 41, 387, 10.1021/ci000303c

Ren Y., 2006, Anal. Chim. Acta, 572, 272, 10.1016/j.aca.2006.05.027

Schüürmann G., 2003, Chem. Res. Toxicol., 16, 974, 10.1021/tx0340504

Niu B., 2009, Chemom. Intell. Lab. Syst., 96, 43, 10.1016/j.chemolab.2008.11.003

Spycher S., 2004, QSAR Comb. Sci., 23, 779, 10.1002/qsar.200430877

Norinder U., 2006, Mol. Diversity, 10, 207, 10.1007/s11030-006-9019-3

Yao X. J., 2005, Anal. Chim. Acta, 535, 259, 10.1016/j.aca.2004.11.066

Nendza M., 2000, Quant. Struct.-Act. Relat., 19, 581, 10.1002/1521-3838(200012)19:6<581::AID-QSAR581>3.0.CO;2-A

Michielan L., 2010, Mol. Inf., 29, 51, 10.1002/minf.200900005

Basak S. C., 1998, Environ. Toxicol. Chem., 17, 1056, 10.1002/etc.5620170611

Du H., 2008, Toxicol. Lett., 177, 10, 10.1016/j.toxlet.2007.12.005

Spycher S., 2005, J. Chem. Inf. Model., 45, 200, 10.1021/ci0497915

US EPA. DSSTOX, EPA Fathead Minnow Acute Toxicity Database File.http://www.epa.gov/ncct/dsstox/sdf_epafhm.html(accessed 11/2/2012).

Breiman, L.; Cutler, A.http://www.stat.berkeley.edu/∼breiman/RandomForests/cc_home.htm(accessed 1/2/2013).

US EPA. ASTER (ASsessment Tools for the Evaluation of Risk).http://www.epa.gov/med/Prods_Pubs/aster.htm(accessed 11/27/12).

Insecticide Resistance Action Committee (IRAC). IRAC MoA Classification Scheme. Prepared by the IRAC International MoA Working Group.http://www.irac-online.org/eClassification/(accessed 3/20/13).

Herbicide Resistance Action Committee (HRAC). Classification of herbicides according to site of action.http://www.hracglobal.com/Publications/ClassificationofHerbicideSiteofAction.aspx(accessed 3/20/13).

Russom C. L., 1991, Sci. Total Environ., 109, 667, 10.1016/0048-9697(91)90219-5

Young D. M., 2008, QSAR Comb. Sci., 27, 1337, 10.1002/qsar.200810084

Fukuto T. R., 1990, Environ. Health Perspect., 87, 245, 10.1289/ehp.9087245

Eriksson L., 2003, Environ. Health Perspect., 111, 1361, 10.1289/ehp.5758

The University of Waikato. WEKA - The Waikato Environment for Knowledge Analysis.http://www.cs.waikato.ac.nz/∼ml/weka/(accessed 10/24/12).

Witten I. H., 2005, Data Mining: Practical machine learning tools and techniques

Martin T. M., 2008, Toxicol. Mech. Methods, 18, 251, 10.1080/15376510701857353

US EPA. T.E.S.T. Version 4.1.http://www.epa.gov/nrmrl/std/qsar/qsar.html#TEST(accessed 9/26/12).

US EPA. Molecular Descriptors Guide.http://www.epa.gov/nrmrl/std/qsar/MolecularDescriptorsGuide-v102.pdf(accessed 9/26/12).

Montgomery, D. C.InIntroduction to linear regression analysis;John Wiley and Sons:New York, 1982; pp141–143.

Walker T., 2010, Bioinformatics, 26, 3000, 10.1093/bioinformatics/btq556

UNC MML. ChemBench Web Portal.http://chembench.mml.unc.edu(accessed 3/19/2003).

Talete SRL. DRAGON for Windows and Linux.http://www.talete.mi.it/help/dragon_help/(accessed 9/18/2010).

Symyx MACCS Structural Keys;MDL Information Systems Inc.:San Ramon, CA, 2005.

Chemical Computing Group Inc.Molecular Operating Environment (MOE);1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7, 2012.

Mekenyan O. G., 1994, SAR QSAR Environ. Res., 2, 129, 10.1080/10629369408028844

Schwoöbel J. A. H., 2011, Chem. Rev. (Washington, DC, U. S.), 111, 2562, 10.1021/cr100098n

Kubat M., 1997, Machine Learning: ECML-97, 1224, 146, 10.1007/3-540-62858-4_79

Dacheng T., 2006, Pattern Analysis Machine Intelligence, IEEE Trans., 28, 1088, 10.1109/TPAMI.2006.134

Pugazhenthi D., 2009, J. Comput. Sci., 5, 764, 10.3844/jcssp.2009.764.772

Kondratovich E., 2013, Mol. Inf., 32, 261, 10.1002/minf.201200135

Todeschini, R.; Consonni, V.InHandbook of Molecular Descriptors;Wiley-VCH:Weinheim, Germany, 2000; p18.

Liu S., 1998, J. Chem. Inf. Comput. Sci., 38, 387, 10.1021/ci970109z

Todeschini, R.; Consonni, V.InHandbook of Molecular Descriptors;Wiley-VCH:Weinheim, Germany, 2000; p132.

Todeschini, R.; Consonni, V.InHandbook of Molecular Descriptors;Wiley-VCH:Weinheim, Germany, 2000; p384.

US EPA. TEST User′s Guide.http://www.epa.gov/nrmrl/std/qsar/TEST-user-guide-v41.pdf(accessed 11/27/12).

Verhaar H. J. M., 1992, Chemosphere, 25, 471, 10.1016/0045-6535(92)90280-5

Jaworska J., 2005, ATLA, Altern. Lab. Anim., 33, 445, 10.1177/026119290503300508

US EPA OrganophosphorusCumulative Risk Assessment – 2006 Update; U.S. EnvironmentalProtection Agency, Office of Pesticide Programs. Docket ID: EPA-HQ-OPP-2006-0618-0002; (2006; p522.

Kamlet M. J., 1987, Environ. Sci. Technol., 21, 149, 10.1021/es00156a004