메뉴 건너뛰기




Volumn , Issue , 2016, Pages 147-172

In silico toxicology: computational methods for the prediction of chemical toxicity

Author keywords

[No Author keywords available]

Indexed keywords

ANIMALS; CHEMICALS; COMPUTATIONAL METHODS; EXPERT SYSTEMS; FORECASTING;

EID: 84987784636     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.1240     Document Type: Article
Times cited : (328)

References (154)
  • 3
    • 0042355457 scopus 로고    scopus 로고
    • In silico prediction of drug toxicity
    • Dearden JC. In silico prediction of drug toxicity. J Comput Aided Mol Des 2003, 17:119–127.
    • (2003) J Comput Aided Mol Des , vol.17 , pp. 119-127
    • Dearden, J.C.1
  • 5
    • 38549117345 scopus 로고    scopus 로고
    • Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach
    • Kapetanovic IM. Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach. Chem Biol Interact 2008, 171:165–176.
    • (2008) Chem Biol Interact , vol.171 , pp. 165-176
    • Kapetanovic, I.M.1
  • 6
    • 40949161450 scopus 로고    scopus 로고
    • In silico tools for sharing data and knowledge on toxicity and metabolism: Derek Nexus, Meteor, and Vitic
    • Marchant CA, Briggs KA, Long A. In silico tools for sharing data and knowledge on toxicity and metabolism: Derek Nexus, Meteor, and Vitic. Toxicol Mech Methods 2008, 18:177–187.
    • (2008) Toxicol Mech Methods , vol.18 , pp. 177-187
    • Marchant, C.A.1    Briggs, K.A.2    Long, A.3
  • 7
    • 32544435283 scopus 로고    scopus 로고
    • An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: II. Identification of genotoxicants, reprotoxicants, and carcinogens using in silico methods
    • Matthews EJ, Kruhlak NL, Cimino MC, Benz RD, Contrera JF. An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: II. Identification of genotoxicants, reprotoxicants, and carcinogens using in silico methods. Regul Toxicol Pharmacol 2006, 44:97–110.
    • (2006) Regul Toxicol Pharmacol , vol.44 , pp. 97-110
    • Matthews, E.J.1    Kruhlak, N.L.2    Cimino, M.C.3    Benz, R.D.4    Contrera, J.F.5
  • 8
    • 37848999976 scopus 로고    scopus 로고
    • In silico methods for early toxicity assessment
    • Merlot C. In silico methods for early toxicity assessment. Curr Opin Drug Discov Dev 2008, 11:80–85.
    • (2008) Curr Opin Drug Discov Dev , vol.11 , pp. 80-85
    • Merlot, C.1
  • 13
    • 0037364162 scopus 로고    scopus 로고
    • ADMET in silico modelling: towards prediction paradise?
    • Hvd W, Gifford E. ADMET in silico modelling: towards prediction paradise? Nat Rev Drug Discov 2003, 2:192–204.
    • (2003) Nat Rev Drug Discov , vol.2 , pp. 192-204
    • Hvd, W.1    Gifford, E.2
  • 14
    • 0037279512 scopus 로고    scopus 로고
    • Role of predictive metabolism and toxicity modeling in drug discovery – a summary of some recent advancements
    • Wilson AG, White AC, Mueller RA. Role of predictive metabolism and toxicity modeling in drug discovery – a summary of some recent advancements. Curr Opin Drug Discov Dev 2003, 6:123–128.
    • (2003) Curr Opin Drug Discov Dev , vol.6 , pp. 123-128
    • Wilson, A.G.1    White, A.C.2    Mueller, R.A.3
  • 16
    • 84897526793 scopus 로고    scopus 로고
    • Statistical methods for continuous measured endpoints in in silico toxicology
    • In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
    • Rowe PH. Statistical methods for continuous measured endpoints in in silico toxicology. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 228–251.
    • (2010) In Silico Toxicology: Principles and Applications , pp. 228-251
    • Rowe, P.H.1
  • 17
    • 84897501938 scopus 로고    scopus 로고
    • Statistical methods for categorised endpoints in in silico toxicology
    • In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
    • Rowe PH. Statistical methods for categorised endpoints in in silico toxicology. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 252–274.
    • (2010) In Silico Toxicology: Principles and Applications , pp. 252-274
    • Rowe, P.H.1
  • 18
    • 84987797460 scopus 로고    scopus 로고
    • Toxicity testing overview., (Accessed May 5
    • AltTox. Toxicity testing overview. Available at: http://alttox.org/mapp/toxicity-testing-overview/. (Accessed May 5, 2015).
    • (2015)
  • 19
    • 84987798756 scopus 로고    scopus 로고
    • What makes chemicals poisonous., (Accessed May 5
    • Canadian Centre for Occupational Health and Safety. What makes chemicals poisonous. Available at: http://www.ccohs.ca/oshanswers/chemicals/poisonou.html. (Accessed May 5, 2015).
    • (2015)
  • 20
    • 84876742787 scopus 로고    scopus 로고
    • In silico quantitative structure toxicity relationship of chemical compounds: some case studies
    • Deeb O, Goodarzi M. In silico quantitative structure toxicity relationship of chemical compounds: some case studies. Curr Drug Saf 2012, 7:289–297.
    • (2012) Curr Drug Saf , vol.7 , pp. 289-297
    • Deeb, O.1    Goodarzi, M.2
  • 21
    • 70449528780 scopus 로고    scopus 로고
    • In silico toxicology for the pharmaceutical sciences
    • Valerio LG Jr. In silico toxicology for the pharmaceutical sciences. Toxicol Appl Pharmacol 2009, 241:356–370.
    • (2009) Toxicol Appl Pharmacol , vol.241 , pp. 356-370
    • Valerio, L.G.1
  • 22
    • 84870497766 scopus 로고    scopus 로고
    • Classification models for safe drug molecules
    • In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
    • Madan AK, Bajaj S, Dureja H. Classification models for safe drug molecules. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 99–124.
    • (2013) Computational Toxicology , vol.930 , pp. 99-124
    • Madan, A.K.1    Bajaj, S.2    Dureja, H.3
  • 23
    • 84870531264 scopus 로고    scopus 로고
    • From QSAR to QSIIR: searching for enhanced computational toxicology models
    • In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
    • Zhu H. From QSAR to QSIIR: searching for enhanced computational toxicology models. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 53–65.
    • (2013) Computational Toxicology , vol.930 , pp. 53-65
    • Zhu, H.1
  • 26
    • 84856508623 scopus 로고    scopus 로고
    • The value of in silico chemistry in the safety assessment of chemicals in the consumer goods and pharmaceutical industries
    • Modi S, Hughes M, Garrow A, White A. The value of in silico chemistry in the safety assessment of chemicals in the consumer goods and pharmaceutical industries. Drug Discov Today 2012, 17:134–142.
    • (2012) Drug Discov Today , vol.17 , pp. 134-142
    • Modi, S.1    Hughes, M.2    Garrow, A.3    White, A.4
  • 27
    • 84870480741 scopus 로고    scopus 로고
    • Developmental toxicity prediction
    • In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
    • Venkatapathy R, Wang NCY. Developmental toxicity prediction. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 305–340.
    • (2013) Computational Toxicology , vol.930 , pp. 305-340
    • Venkatapathy, R.1    Wang, N.C.Y.2
  • 28
    • 84870569014 scopus 로고    scopus 로고
    • Systems toxicology from genes to organs
    • In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
    • Jack J, Wambaugh J, Shah I. Systems toxicology from genes to organs. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 375–397.
    • (2013) Computational Toxicology , vol.930 , pp. 375-397
    • Jack, J.1    Wambaugh, J.2    Shah, I.3
  • 29
    • 84870502658 scopus 로고    scopus 로고
    • Agent-based models of cellular systems
    • In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
    • Cannata N, Corradini F, Merelli E, Tesei L. Agent-based models of cellular systems. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 399–426.
    • (2013) Computational Toxicology , vol.930 , pp. 399-426
    • Cannata, N.1    Corradini, F.2    Merelli, E.3    Tesei, L.4
  • 32
    • 84870481142 scopus 로고    scopus 로고
    • QSAR and metabolic assessment tools in the assessment of genotoxicity
    • In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
    • Worth AP, Lapenna S, Serafimova R. QSAR and metabolic assessment tools in the assessment of genotoxicity. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 125–162.
    • (2013) Computational Toxicology , vol.930 , pp. 125-162
    • Worth, A.P.1    Lapenna, S.2    Serafimova, R.3
  • 33
    • 84884229956 scopus 로고    scopus 로고
    • On exploring structure–activity relationships
    • In, Kortagere S, ed., New York, Humana Press
    • Guha R. On exploring structure–activity relationships. In: Kortagere S, ed. In Silico Models for Drug Discovery, vol. 993. New York: Humana Press; 2013, 81–94.
    • (2013) In Silico Models for Drug Discovery , vol.993 , pp. 81-94
    • Guha, R.1
  • 34
    • 84870563542 scopus 로고    scopus 로고
    • Methods for building QSARs
    • In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
    • Devillers J. Methods for building QSARs. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 3–27.
    • (2013) Computational Toxicology , vol.930 , pp. 3-27
    • Devillers, J.1
  • 36
    • 84902202010 scopus 로고    scopus 로고
    • Automated detection of structural alerts (chemical fragments) in (eco)toxicology
    • Lepailleur A, Poezevara G, Bureau R. Automated detection of structural alerts (chemical fragments) in (eco)toxicology. Comput Struct Biotechnol J 2013, 5:1–8.
    • (2013) Comput Struct Biotechnol J , vol.5 , pp. 1-8
    • Lepailleur, A.1    Poezevara, G.2    Bureau, R.3
  • 38
    • 0023856614 scopus 로고
    • Chemical structure, Salmonella mutagenicity and extent of carcinogenicity as indicators of genotoxic carcinogenesis among 222 chemicals tested in rodents by the U.S. NCI/NTP
    • Ashby J, Tennant RW. Chemical structure, Salmonella mutagenicity and extent of carcinogenicity as indicators of genotoxic carcinogenesis among 222 chemicals tested in rodents by the U.S. NCI/NTP. Mutat Res 1988, 204:17–115.
    • (1988) Mutat Res , vol.204 , pp. 17-115
    • Ashby, J.1    Tennant, R.W.2
  • 39
    • 49849084348 scopus 로고    scopus 로고
    • Structure alerts for carcinogenicity, and the Salmonella assay system: a novel insight through the chemical relational databases technology
    • Benigni R, Bossa C. Structure alerts for carcinogenicity, and the Salmonella assay system: a novel insight through the chemical relational databases technology. Mutat Res 2008, 659:248–261.
    • (2008) Mutat Res , vol.659 , pp. 248-261
    • Benigni, R.1    Bossa, C.2
  • 40
    • 84987778569 scopus 로고    scopus 로고
    • The OECD QSAR toolbox., (Accessed August 3, 2015).
    • OECD. The OECD QSAR toolbox. 2015. Available at: http://www.oecd.org/chemicalsafety/risk-assessment/theoecdqsartoolbox.htm. (Accessed August 3, 2015).
    • (2015)
  • 41
    • 84987797487 scopus 로고    scopus 로고
    • Toxtree., (Accessed August 3, 2015).
    • Ideaconsult Ltd. Toxtree. 2013. Available at: http://eurl-ecvam.jrc.ec.europa.eu/laboratories-research/predictive_toxicology/qsar_tools/toxtree. (Accessed August 3, 2015).
    • (2013)
  • 42
    • 84877658983 scopus 로고    scopus 로고
    • Nongenotoxic carcinogenicity of chemicals: mechanisms of action and early recognition through a new set of structural alerts
    • Benigni R, Bossa C, Tcheremenskaia O. Nongenotoxic carcinogenicity of chemicals: mechanisms of action and early recognition through a new set of structural alerts. Chem Rev 2013, 113:2940–2957.
    • (2013) Chem Rev , vol.113 , pp. 2940-2957
    • Benigni, R.1    Bossa, C.2    Tcheremenskaia, O.3
  • 43
    • 84880775670 scopus 로고    scopus 로고
    • Hepatotoxicity: a scheme for generating chemical categories for read-across, structural alerts and insights into mechanism(s) of action
    • Hewitt M, Enoch S, Madden J, Przybylak K, Cronin M. Hepatotoxicity: a scheme for generating chemical categories for read-across, structural alerts and insights into mechanism(s) of action. Crit Rev Toxicol 2013, 43:537–558.
    • (2013) Crit Rev Toxicol , vol.43 , pp. 537-558
    • Hewitt, M.1    Enoch, S.2    Madden, J.3    Przybylak, K.4    Cronin, M.5
  • 44
    • 0026699107 scopus 로고
    • Interaction of cytotoxic agents: a rule-based system for computer-assisted cell survival analysis
    • Gentile F, Chiatti L, Mauro F, Briganti G, Floridi A, Benassi M. Interaction of cytotoxic agents: a rule-based system for computer-assisted cell survival analysis. Anticancer Res 1992, 12:637–643.
    • (1992) Anticancer Res , vol.12 , pp. 637-643
    • Gentile, F.1    Chiatti, L.2    Mauro, F.3    Briganti, G.4    Floridi, A.5    Benassi, M.6
  • 45
    • 34249058685 scopus 로고    scopus 로고
    • Evaluation of SARs for the prediction of skin irritation/corrosion potential: structural inclusion rules in the BfR decision support system
    • Saliner A, Tsakovska I, Pavan M, Patlewicz G, Worth A. Evaluation of SARs for the prediction of skin irritation/corrosion potential: structural inclusion rules in the BfR decision support system. SAR QSAR Environ Res 2007, 18:331–342.
    • (2007) SAR QSAR Environ Res , vol.18 , pp. 331-342
    • Saliner, A.1    Tsakovska, I.2    Pavan, M.3    Patlewicz, G.4    Worth, A.5
  • 46
    • 34249015254 scopus 로고    scopus 로고
    • Evaluation of SARs for the prediction of eye irritation/corrosion potential: structural inclusion rules in the BfR decision support system
    • Tsakovska I, Saliner A, Netzeva T, Pavan M, Worth A. Evaluation of SARs for the prediction of eye irritation/corrosion potential: structural inclusion rules in the BfR decision support system. SAR QSAR Environ Res 2007, 18:221–235.
    • (2007) SAR QSAR Environ Res , vol.18 , pp. 221-235
    • Tsakovska, I.1    Saliner, A.2    Netzeva, T.3    Pavan, M.4    Worth, A.5
  • 47
    • 12344304313 scopus 로고    scopus 로고
    • Development and prevalidation of a list of structure-activity relationship rules to be used in expert systems for prediction of the skin-sensitising properties of chemicals
    • Gerner I, Barratt M, Zinke S, Schlegel K, Schlede E. Development and prevalidation of a list of structure-activity relationship rules to be used in expert systems for prediction of the skin-sensitising properties of chemicals. Altern Lab Anim 2004, 32:487–509.
    • (2004) Altern Lab Anim , vol.32 , pp. 487-509
    • Gerner, I.1    Barratt, M.2    Zinke, S.3    Schlegel, K.4    Schlede, E.5
  • 48
    • 84987846067 scopus 로고    scopus 로고
    • Oncologic: a mechanism based expert system for predicting the carcinogenic potential of chemicals
    • In, Helma C, ed., Boca Raton, FL, CRC Press
    • Woo YT, Lai DY. Oncologic: a mechanism based expert system for predicting the carcinogenic potential of chemicals. In: Helma C, ed. Predictive Toxicology - The Book. Boca Raton, FL: CRC Press; 2005.
    • (2005) Predictive Toxicology - The Book
    • Woo, Y.T.1    Lai, D.Y.2
  • 49
    • 84987812413 scopus 로고    scopus 로고
    • Derek Nexus. 2014., (Accessed on August 3, 2015).
    • Lhasa Limited. Derek Nexus. 2014. Available at: http://www.lhasalimited.org/products/derek-nexus.htm. (Accessed on August 3, 2015).
  • 50
    • 84987812408 scopus 로고    scopus 로고
    • HazardExpert Pro. 2013., (Accessed August 3, 2015).
    • CompuDrug Ltd. HazardExpert Pro. 2013. Available at: http://www.compudrug.com/hazardexpertpro. (Accessed August 3, 2015).
  • 51
    • 84987812398 scopus 로고    scopus 로고
    • Meteor Nexus. 2014., (Accessed August 3, 2015).
    • Lhasa Limited. Meteor Nexus. 2014. Available at: http://www.lhasalimited.org/products/meteor-nexus.htm. (Accessed August 3, 2015).
  • 52
    • 0021529312 scopus 로고    scopus 로고
    • Artificial intelligence approach to structure-activity studies. computer automated structure evaluation of biological activity of organic molecules
    • 1984
    • Klopman G. Artificial intelligence approach to structure-activity studies. computer automated structure evaluation of biological activity of organic molecules. J Am Chem Soc 1984, 106:7315–7321.
    • J Am Chem Soc , vol.106 , pp. 7315-7321
    • Klopman, G.1
  • 53
    • 0034320172 scopus 로고    scopus 로고
    • Robustness of biological activity spectra predicting by computer program PASS for noncongeneric sets of chemical compounds
    • Poroikov VV, Filimonov DA, Borodina YV, Lagunin AA, Kos A. Robustness of biological activity spectra predicting by computer program PASS for noncongeneric sets of chemical compounds. J Chem Inf Model 2000, 40:1349–1355.
    • (2000) J Chem Inf Model , vol.40 , pp. 1349-1355
    • Poroikov, V.V.1    Filimonov, D.A.2    Borodina, Y.V.3    Lagunin, A.A.4    Kos, A.5
  • 55
    • 2442483205 scopus 로고    scopus 로고
    • Mining molecular fragments: finding relevant substructures of molecules
    • In, Kumar V, Tsurnoto S, Zhong N, Yu PS, Wu X, eds., Maebashi City, Japan., Piscataway, NJ, IEEE
    • Borgelt C, Berthold MR. Mining molecular fragments: finding relevant substructures of molecules. In: Kumar V, Tsurnoto S, Zhong N, Yu PS, Wu X, eds. IEEE International Conference on Data Mining, Maebashi City, Japan. Piscataway, NJ: IEEE; 2002, 51–58.
    • (2002) IEEE International Conference on Data Mining , pp. 51-58
    • Borgelt, C.1    Berthold, M.R.2
  • 56
    • 78149333073 scopus 로고    scopus 로고
    • gSpan: graph-based substructure pattern mining
    • In, Kumar V, Tsurnoto S, Zhong N, Yu PS, Wu X, eds., Maebashi City, Japan., Piscataway, NJ, IEEE
    • Yan X, Han J. gSpan: graph-based substructure pattern mining. In: Kumar V, Tsurnoto S, Zhong N, Yu PS, Wu X, eds. IEEE International Conference on Data Mining, Maebashi City, Japan. Piscataway, NJ: IEEE; 2002, 721–724.
    • (2002) IEEE International Conference on Data Mining , pp. 721-724
    • Yan, X.1    Han, J.2
  • 57
    • 78149328300 scopus 로고    scopus 로고
    • Efficient mining of frequent subgraph in the presence of isomorphism
    • In, Wu X, Tuzhilin A, eds., Melbourne, FL. Washington, DC IEEE Computer Society;
    • Huan J, Wang W, Prins J. Efficient mining of frequent subgraph in the presence of isomorphism. In: Wu X, Tuzhilin A, eds. Proceedings of the Third IEEE International Conference on Data Mining, Melbourne, FL. Washington, DC: IEEE Computer Society; 2003, 549–552.
    • (2003) Proceedings of the Third IEEE International Conference on Data Mining , pp. 549-552
    • Huan, J.1    Wang, W.2    Prins, J.3
  • 59
    • 84887823776 scopus 로고    scopus 로고
    • Chemical category formation and read-across for the prediction of toxicity
    • In, Puzyn T, Leszczynski J, Cronin MT, eds., Dordrecht, Netherlands, Springer
    • Enoch SJ. Chemical category formation and read-across for the prediction of toxicity. In: Puzyn T, Leszczynski J, Cronin MT, eds. Recent Advances in QSAR Studies, vol. 8. Dordrecht, Netherlands: Springer; 2009, 209–219.
    • (2009) Recent Advances in QSAR Studies , vol.8 , pp. 209-219
    • Enoch, S.J.1
  • 60
    • 84897497330 scopus 로고    scopus 로고
    • Open source tools for read-across and category formation
    • In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
    • Jeliazkova N, Jaworska J, Worth AP. Open source tools for read-across and category formation. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 408–445.
    • (2010) In Silico Toxicology: Principles and Applications , pp. 408-445
    • Jeliazkova, N.1    Jaworska, J.2    Worth, A.P.3
  • 62
    • 84897479087 scopus 로고    scopus 로고
    • An introduction to read-across for the prediction of the effects of chemicals
    • In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
    • Dimitrov S, Mekenyan O. An introduction to read-across for the prediction of the effects of chemicals. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 372–384.
    • (2010) In Silico Toxicology: Principles and Applications , pp. 372-384
    • Dimitrov, S.1    Mekenyan, O.2
  • 63
    • 77955919399 scopus 로고    scopus 로고
    • Use of read-across and tiered exposure assessment in risk assessment under REACH – a case study on a phase-in substance
    • Vink SR, Mikkers J, Bouwman T, Marquart H, Kroese ED. Use of read-across and tiered exposure assessment in risk assessment under REACH – a case study on a phase-in substance. Regul Toxicol Pharmacol 2010, 58:64–71.
    • (2010) Regul Toxicol Pharmacol , vol.58 , pp. 64-71
    • Vink, S.R.1    Mikkers, J.2    Bouwman, T.3    Marquart, H.4    Kroese, E.D.5
  • 64
    • 84906060674 scopus 로고    scopus 로고
    • Automated and reproducible read-across like models for predicting carcinogenic potency
    • Piparo EL, Maunz A, Helma C, Vorgrimmler D, Schilter B. Automated and reproducible read-across like models for predicting carcinogenic potency. Regul Toxicol Pharmacol 2014, 70:370–378.
    • (2014) Regul Toxicol Pharmacol , vol.70 , pp. 370-378
    • Piparo, E.L.1    Maunz, A.2    Helma, C.3    Vorgrimmler, D.4    Schilter, B.5
  • 65
    • 84877127582 scopus 로고    scopus 로고
    • Read-across estimates of aquatic toxicity for selected fragrances
    • Rorije E, Aldenberg T, Peijnenburg W. Read-across estimates of aquatic toxicity for selected fragrances. Altern Lab Anim 2013, 41:77–90.
    • (2013) Altern Lab Anim , vol.41 , pp. 77-90
    • Rorije, E.1    Aldenberg, T.2    Peijnenburg, W.3
  • 66
    • 33749857464 scopus 로고    scopus 로고
    • A category approach for reproductive effects of phthalates
    • Fabjan E, Hulzebos E, Mennes W, Piersma A. A category approach for reproductive effects of phthalates. Crit Rev Toxicol 2006, 36:695–726.
    • (2006) Crit Rev Toxicol , vol.36 , pp. 695-726
    • Fabjan, E.1    Hulzebos, E.2    Mennes, W.3    Piersma, A.4
  • 67
    • 41649114183 scopus 로고    scopus 로고
    • Quantitative and mechanistic read across for predicting the skin sensitization potential of alkenes acting via Michael addition
    • Enoch S, Cronin M, Schultz W, Madden J. Quantitative and mechanistic read across for predicting the skin sensitization potential of alkenes acting via Michael addition. Chem Res Toxicol 2008, 21:513–520.
    • (2008) Chem Res Toxicol , vol.21 , pp. 513-520
    • Enoch, S.1    Cronin, M.2    Schultz, W.3    Madden, J.4
  • 68
    • 58149085640 scopus 로고    scopus 로고
    • Formation of categories from structure-activity relationships to allow read-across for risk assessment: toxicity of alpha,beta-unsaturated carbonyl compounds
    • Koleva Y, Madden J, Cronin M. Formation of categories from structure-activity relationships to allow read-across for risk assessment: toxicity of alpha,beta-unsaturated carbonyl compounds. Chem Res Toxicol 2008, 21:2300–2312.
    • (2008) Chem Res Toxicol , vol.21 , pp. 2300-2312
    • Koleva, Y.1    Madden, J.2    Cronin, M.3
  • 69
    • 47349112107 scopus 로고    scopus 로고
    • Toxmatch-a new software tool to aid in the development and evaluation of chemically similar groups
    • Patlewicz G, Jeliazkova N, Saliner AG, Worth A. Toxmatch-a new software tool to aid in the development and evaluation of chemically similar groups. SAR QSAR Environ Res 2008, 19:397–412.
    • (2008) SAR QSAR Environ Res , vol.19 , pp. 397-412
    • Patlewicz, G.1    Jeliazkova, N.2    Saliner, A.G.3    Worth, A.4
  • 70
    • 84987827029 scopus 로고    scopus 로고
    • AMBIT., (Accessed August 3, 2015).
    • Ideaconsult Ltd. AMBIT. 2005. Available at: http://ambit.sourceforge.net/index.html. (Accessed August 3, 2015).
    • (2005)
  • 71
    • 84987797955 scopus 로고    scopus 로고
    • AMBIT discovery., (Accessed August 3, 2015).
    • Ideaconsult Ltd. AMBIT discovery. 2005. Available at: http://ambit.sourceforge.net/download_ambitdiscovery.html. (Accessed August 3, 2015).
    • (2005)
  • 72
    • 84987779725 scopus 로고    scopus 로고
    • Analog identification methodology (AIM)., (Accessed August 3, 2015).
    • EPA Office of Pollution Prevention and Toxics (OPPT). Analog identification methodology (AIM). 2013. Available at: http://www.epa.gov/oppt/sf/tools/aim.htm. (Accessed August 3, 2015).
    • (2013)
  • 73
    • 41049117650 scopus 로고    scopus 로고
    • Toxicity data informatics: supporting a new paradigm for toxicity prediction
    • Richard A, Yang C, Judson R. Toxicity data informatics: supporting a new paradigm for toxicity prediction. Toxicol Mech Methods 2008, 18:103–118.
    • (2008) Toxicol Mech Methods , vol.18 , pp. 103-118
    • Richard, A.1    Yang, C.2    Judson, R.3
  • 74
    • 84987827034 scopus 로고    scopus 로고
    • ChemIDplus. 2015., (Accessed August 3, 2015).
    • U.S. National Library of Medicine. ChemIDplus. 2015. Available at: http://chem.sis.nlm.nih.gov/chemidplus/. (Accessed August 3, 2015).
  • 75
    • 84870552619 scopus 로고    scopus 로고
    • Modeling for regulatory purposes (risk and safety assessment)
    • In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
    • El-Masri H. Modeling for regulatory purposes (risk and safety assessment). In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 297–303.
    • (2013) Computational Toxicology , vol.930 , pp. 297-303
    • El-Masri, H.1
  • 76
    • 0001651062 scopus 로고
    • The calculation of the time mortality curve
    • Bliss CI, Steven WL. The calculation of the time mortality curve. Ann Appl Biol 1937, 24:815–852.
    • (1937) Ann Appl Biol , vol.24 , pp. 815-852
    • Bliss, C.I.1    Steven, W.L.2
  • 77
    • 24644474609 scopus 로고    scopus 로고
    • Concentration–time–response modeling for acute and short-term exposures
    • Brown KG, Foureman GL. Concentration–time–response modeling for acute and short-term exposures. Regul Toxicol Pharmacol 2005, 43:45–54.
    • (2005) Regul Toxicol Pharmacol , vol.43 , pp. 45-54
    • Brown, K.G.1    Foureman, G.L.2
  • 78
    • 0034648284 scopus 로고    scopus 로고
    • Haber's rule: a special case in a family of curves relating concentration and duration of exposure to a fixed level of response for a given endpoint
    • Miller FJ, Schlosser PM, Janszen DB. Haber's rule: a special case in a family of curves relating concentration and duration of exposure to a fixed level of response for a given endpoint. Toxicol Appl Pharmacol 2000, 149:21–34.
    • (2000) Toxicol Appl Pharmacol , vol.149 , pp. 21-34
    • Miller, F.J.1    Schlosser, P.M.2    Janszen, D.B.3
  • 79
    • 0000650558 scopus 로고
    • The relation between exposure time, concentration and toxicity in experiments on insecticides
    • Bliss CI. The relation between exposure time, concentration and toxicity in experiments on insecticides. Ann Entomol Soc Am 1940, 33:721–766.
    • (1940) Ann Entomol Soc Am , vol.33 , pp. 721-766
    • Bliss, C.I.1
  • 80
    • 0000121040 scopus 로고
    • The calculation of the dosage-mortality curve
    • Bliss CI. The calculation of the dosage-mortality curve. Ann Appl Biol 1935, 22:134–167.
    • (1935) Ann Appl Biol , vol.22 , pp. 134-167
    • Bliss, C.I.1
  • 81
    • 38549162759 scopus 로고    scopus 로고
    • CEBS—chemical effects in biological systems: a public data repository integrating study design and toxicity data with microarray and proteomics data
    • Waters M, Stasiewicz S, Merrick A, Tomer K, Bushel P, Paules R, Stegman N, Nehls G, Yost K, Johnson C, et al. CEBS—chemical effects in biological systems: a public data repository integrating study design and toxicity data with microarray and proteomics data. Nucleic Acids Res 2008, 36:D892–D900.
    • (2008) Nucleic Acids Res , vol.36 , pp. D892-D900
    • Waters, M.1    Stasiewicz, S.2    Merrick, A.3    Tomer, K.4    Bushel, P.5    Paules, R.6    Stegman, N.7    Nehls, G.8    Yost, K.9    Johnson, C.10
  • 82
    • 54949108677 scopus 로고    scopus 로고
    • PubChem: integrated platform of small molecules and biological activities
    • In, Wheeler RA, Spellmeyer DC, eds., Amsterdam, Netherlands Elsevier B.V.;
    • Bolton EE, Wang Y, Thiessen PA, Bryant SH. PubChem: integrated platform of small molecules and biological activities. In: Wheeler RA, Spellmeyer DC, eds. Annual Reports in Computational Chemistry, vol. 4. Amsterdam, Netherlands: Elsevier B.V.; 2008, 217–241.
    • (2008) Annual Reports in Computational Chemistry , vol.4 , pp. 217-241
    • Bolton, E.E.1    Wang, Y.2    Thiessen, P.A.3    Bryant, S.H.4
  • 83
    • 84863298868 scopus 로고    scopus 로고
    • Aggregating data for computational toxicology applications: the U.S. Environmental Protection Agency (EPA) aggregated computational toxicology resource (ACToR) system
    • Judson RS, Martin MT, Egeghy P, Gangwal S, Reif DM, Kothiya P, Wolf M, Cathey T, Transue T, Smith D, et al. Aggregating data for computational toxicology applications: the U.S. Environmental Protection Agency (EPA) aggregated computational toxicology resource (ACToR) system. Int J Mol Sci 2012, 13:1805–1831.
    • (2012) Int J Mol Sci , vol.13 , pp. 1805-1831
    • Judson, R.S.1    Martin, M.T.2    Egeghy, P.3    Gangwal, S.4    Reif, D.M.5    Kothiya, P.6    Wolf, M.7    Cathey, T.8    Transue, T.9    Smith, D.10
  • 84
    • 84921737592 scopus 로고    scopus 로고
    • Dose–response of acute urinary toxicity of long-course preoperative chemoradiotherapy for rectal cancer
    • Appelt A, Bentzen S, Jakobsen A, Vogelius I. Dose–response of acute urinary toxicity of long-course preoperative chemoradiotherapy for rectal cancer. Acta Oncol 2015, 54:179–186.
    • (2015) Acta Oncol , vol.54 , pp. 179-186
    • Appelt, A.1    Bentzen, S.2    Jakobsen, A.3    Vogelius, I.4
  • 85
    • 69449092971 scopus 로고    scopus 로고
    • Dose–response and operational thresholds/NOAELs for in vitro mutagenic effects from DNA-reactive mutagens, MMS and MNU
    • Pottenger L, Schisler M, Zhang F, Bartels M, Fontaine D, McFadden L, Gollapudi BB. Dose–response and operational thresholds/NOAELs for in vitro mutagenic effects from DNA-reactive mutagens, MMS and MNU. Mutat Res 2009, 678:138–147.
    • (2009) Mutat Res , vol.678 , pp. 138-147
    • Pottenger, L.1    Schisler, M.2    Zhang, F.3    Bartels, M.4    Fontaine, D.5    McFadden, L.6    Gollapudi, B.B.7
  • 86
    • 70349349176 scopus 로고    scopus 로고
    • Summary of dose–response modeling for developmental toxicity studies
    • Hunt D, Rai S, Li C. Summary of dose–response modeling for developmental toxicity studies. Dose Response 2008, 6:352–368.
    • (2008) Dose Response , vol.6 , pp. 352-368
    • Hunt, D.1    Rai, S.2    Li, C.3
  • 87
  • 88
    • 84878746859 scopus 로고    scopus 로고
    • Tracer-kinetic modeling of dynamic contrast-enhanced MRI and CT: a primer
    • Ingrisch M, Sourbron S. Tracer-kinetic modeling of dynamic contrast-enhanced MRI and CT: a primer. J Pharmacokinet Pharmacodyn 2013, 40:281–300.
    • (2013) J Pharmacokinet Pharmacodyn , vol.40 , pp. 281-300
    • Ingrisch, M.1    Sourbron, S.2
  • 89
    • 0037403960 scopus 로고    scopus 로고
    • Diversity of mechanism-based pharmacodynamic models
    • Mager DE, Wyska E, Jusko WJ. Diversity of mechanism-based pharmacodynamic models. Drug Metab Dispos 2003, 31:510–519.
    • (2003) Drug Metab Dispos , vol.31 , pp. 510-519
    • Mager, D.E.1    Wyska, E.2    Jusko, W.J.3
  • 90
    • 0035796786 scopus 로고    scopus 로고
    • Mode of action and tissue dosimetry in current and future risk assessments
    • Andersen ME, Dennison JE. Mode of action and tissue dosimetry in current and future risk assessments. Sci Total Environ 2001, 274:3–14.
    • (2001) Sci Total Environ , vol.274 , pp. 3-14
    • Andersen, M.E.1    Dennison, J.E.2
  • 93
    • 84870565784 scopus 로고    scopus 로고
    • Biomonitoring-based environmental public health indicators
    • In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
    • Egorov AI, Dalbokova D, Krzyzanowski M. Biomonitoring-based environmental public health indicators. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 275–293.
    • (2013) Computational Toxicology , vol.930 , pp. 275-293
    • Egorov, A.I.1    Dalbokova, D.2    Krzyzanowski, M.3
  • 94
    • 84870572573 scopus 로고    scopus 로고
    • Bayesian inference
    • In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
    • Bois FY. Bayesian inference. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 597–636.
    • (2013) Computational Toxicology , vol.930 , pp. 597-636
    • Bois, F.Y.1
  • 96
    • 84987786598 scopus 로고    scopus 로고
    • Phoenix WinNonlin. 2015., (Accessed August 3, 2015).
    • Certara. Phoenix WinNonlin. 2015. Available at: https://www.certara.com/products/pkpd/phx-wnl. (Accessed August 3, 2015).
  • 97
    • 84987797313 scopus 로고    scopus 로고
    • Kinetica., (Accessed August 3, 2015).
    • Thermo Scientific. Kinetica. 2007. Available at: http://www.thermoscientific.com/content/tfs/en/product/kinetica-software-pk-pd-data-analysis-simulation-reporting.html. (Accessed August 3, 2015).
    • (2007)
  • 98
    • 84987814530 scopus 로고    scopus 로고
    • ADAPT 5 user's guide pharmacokinetic/pharmacodynamic systems analysis software., (Accessed August 3, 2015).
    • D'Argenio DZ, Schumitzky A, Wang X. ADAPT 5 user's guide: pharmacokinetic/pharmacodynamic systems analysis software. 2009. Available at: http://bmsr.usc.edu/software/adapt/. (Accessed August 3, 2015).
    • (2009)
    • D'Argenio, D.Z.1    Schumitzky, A.2    Wang, X.3
  • 99
    • 33745340354 scopus 로고    scopus 로고
    • Steady-state solutions to PBPK models and their applications to risk assessment I: route-to-route extrapolation of volatile chemicals
    • Chiu WA, White P. Steady-state solutions to PBPK models and their applications to risk assessment I: route-to-route extrapolation of volatile chemicals. Risk Anal 2006, 26:769–780.
    • (2006) Risk Anal , vol.26 , pp. 769-780
    • Chiu, W.A.1    White, P.2
  • 100
    • 0029086832 scopus 로고
    • Development of physiologically based pharmacokinetic and physiologically based pharmacodynamic models for applications in toxicology and risk assessment
    • Andersen M. Development of physiologically based pharmacokinetic and physiologically based pharmacodynamic models for applications in toxicology and risk assessment. Toxicol Lett 1995, 79:35–44.
    • (1995) Toxicol Lett , vol.79 , pp. 35-44
    • Andersen, M.1
  • 101
    • 34547592376 scopus 로고    scopus 로고
    • Research toward the development of a biologically based dose response assessment for inorganic arsenic carcinogenicity: a progress report
    • Clewell HJ, Thomas RS, Gentry PR, Crump KS, Kenyon EM, El-Masri HA, Yager JW. Research toward the development of a biologically based dose response assessment for inorganic arsenic carcinogenicity: a progress report. Toxicol Appl Pharmacol 2007, 222:388–398.
    • (2007) Toxicol Appl Pharmacol , vol.222 , pp. 388-398
    • Clewell, H.J.1    Thomas, R.S.2    Gentry, P.R.3    Crump, K.S.4    Kenyon, E.M.5    El-Masri, H.A.6    Yager, J.W.7
  • 102
  • 103
    • 84880145872 scopus 로고    scopus 로고
    • Dispelling urban myths about default uncertainty factors in chemical risk assessment – sufficient protection against mixture effects?
    • Martin OV, Martin S, Kortenkamp A. Dispelling urban myths about default uncertainty factors in chemical risk assessment – sufficient protection against mixture effects? Environ Health 2013, 12:53.
    • (2013) Environ Health , vol.12 , pp. 53
    • Martin, O.V.1    Martin, S.2    Kortenkamp, A.3
  • 105
    • 79952117852 scopus 로고    scopus 로고
    • The ups and downs of structure-activity landscapes
    • In, Bajorath J, ed., New York, Humana Press
    • Guha R. The ups and downs of structure-activity landscapes. In: Bajorath J, ed. Chemoinformatics and Computational Chemical Biology, vol. 672. New York: Humana Press; 2011, 101–117.
    • (2011) Chemoinformatics and Computational Chemical Biology , vol.672 , pp. 101-117
    • Guha, R.1
  • 106
    • 34447521097 scopus 로고
    • Correlation of biological activity of phenoxyacetic acids with hammett substituent constants and partition coefficients
    • Hansch C, Maloney PP, Fujita T, Muir RM. Correlation of biological activity of phenoxyacetic acids with hammett substituent constants and partition coefficients. Nature 1962, 194:178–180.
    • (1962) Nature , vol.194 , pp. 178-180
    • Hansch, C.1    Maloney, P.P.2    Fujita, T.3    Muir, R.M.4
  • 107
    • 84870526047 scopus 로고    scopus 로고
    • On the development and validation of QSAR models
    • In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
    • Gramatica P. On the development and validation of QSAR models. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 499–526.
    • (2013) Computational Toxicology , vol.930 , pp. 499-526
    • Gramatica, P.1
  • 108
    • 84897565570 scopus 로고    scopus 로고
    • Using in silico toxicity predictions: case studies for skin sensitisation
    • In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
    • Cronin MTD, Madden JC. Using in silico toxicity predictions: case studies for skin sensitisation. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 606–621.
    • (2010) In Silico Toxicology: Principles and Applications , pp. 606-621
    • Cronin, M.T.D.1    Madden, J.C.2
  • 109
    • 84987819873 scopus 로고    scopus 로고
    • TOPKAT (TOxicity Prediction by Komputer Assisted Technology). 2015., (Accessed August 3, 2015).
    • Accelrys. TOPKAT (TOxicity Prediction by Komputer Assisted Technology). 2015. Available at: http://accelrys.com/products/discovery-studio/admet.html. (Accessed August 3, 2015).
  • 110
    • 84987817406 scopus 로고    scopus 로고
    • CRS4, KnowledgeMiner Software, Kemijski inštitut, Kode S.R.L., Politecnico di Milano, US EPA, UK FERA. VEGA. 2015., (Accessed August 3, 2015).
    • IRCCS - Istituto di Ricerche Farmacologiche Mario Negri, CRS4, KnowledgeMiner Software, Kemijski inštitut, Kode S.R.L., Politecnico di Milano, US EPA, UK FERA. VEGA. 2015. Available at: http://www.vega-qsar.eu/. (Accessed August 3, 2015).
  • 111
    • 0032619762 scopus 로고    scopus 로고
    • Knowledge-based expert systems for toxicity and metabolism prediction: DEREK, StAR and METEOR
    • Greene N, Judson PN, Langowski JJ, Marchant CA. Knowledge-based expert systems for toxicity and metabolism prediction: DEREK, StAR and METEOR. SAR QSAR Environ Res 1999, 10:299–314.
    • (1999) SAR QSAR Environ Res , vol.10 , pp. 299-314
    • Greene, N.1    Judson, P.N.2    Langowski, J.J.3    Marchant, C.A.4
  • 112
    • 42749092988 scopus 로고    scopus 로고
    • The importance of the domain of applicability in QSAR modeling
    • Weaver S, Gleeson MP. 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
  • 113
    • 38149103482 scopus 로고    scopus 로고
    • How meaningful are the results of nanotoxicity studies in the absence of adequate material characterization?
    • Warheit DB. How meaningful are the results of nanotoxicity studies in the absence of adequate material characterization? Toxicol Sci 2008, 101:183–185.
    • (2008) Toxicol Sci , vol.101 , pp. 183-185
    • Warheit, D.B.1
  • 114
    • 79955006424 scopus 로고    scopus 로고
    • Nanotoxicity: dimensional and morphological concerns
    • Wani MY, Hashim MA, Nabi F, Malik MA. Nanotoxicity: dimensional and morphological concerns. Adv Phys Chem 2011, 2011:450912.
    • (2011) Adv Phys Chem , vol.2011 , pp. 450912
    • Wani, M.Y.1    Hashim, M.A.2    Nabi, F.3    Malik, M.A.4
  • 115
    • 84885757504 scopus 로고    scopus 로고
    • Applying quantitative structure–activity relationship approaches to nanotoxicology: current status and future potential
    • Winkler DA, Mombelli E, Pietroiusti A, Tran L, Worth A, Fadeel B, McCall MJ. Applying quantitative structure–activity relationship approaches to nanotoxicology: current status and future potential. Toxicology 2013, 313:15–23.
    • (2013) Toxicology , vol.313 , pp. 15-23
    • Winkler, D.A.1    Mombelli, E.2    Pietroiusti, A.3    Tran, L.4    Worth, A.5    Fadeel, B.6    McCall, M.J.7
  • 116
    • 84923531054 scopus 로고    scopus 로고
    • Understanding nanoparticle cellular entry: a physicochemical perspective
    • Beddoes CM, Case CP, Briscoe WH. Understanding nanoparticle cellular entry: a physicochemical perspective. Adv Colloid Interface Sci 2015, 218:48–68.
    • (2015) Adv Colloid Interface Sci , vol.218 , pp. 48-68
    • Beddoes, C.M.1    Case, C.P.2    Briscoe, W.H.3
  • 117
    • 79956004155 scopus 로고    scopus 로고
    • Modeling the primary size effects of citrate-coated silver nanoparticles on their ion release kinetics
    • Zhang W, Yao Y, Sullivan N, Chen Y. Modeling the primary size effects of citrate-coated silver nanoparticles on their ion release kinetics. Environ Sci Technol 2011, 45:4422–4428.
    • (2011) Environ Sci Technol , vol.45 , pp. 4422-4428
    • Zhang, W.1    Yao, Y.2    Sullivan, N.3    Chen, Y.4
  • 118
    • 84911447644 scopus 로고    scopus 로고
    • From basic physics to mechanisms of toxicity: the “liquid drop” approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles
    • Sizochenko N, Rasulev B, Gajewicz A, Kuz'min V, Puzyn T, Leszczynski J. From basic physics to mechanisms of toxicity: the “liquid drop” approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles. Nanoscale 2014, 6:13986–13993.
    • (2014) Nanoscale , vol.6 , pp. 13986-13993
    • Sizochenko, N.1    Rasulev, B.2    Gajewicz, A.3    Kuz'min, V.4    Puzyn, T.5    Leszczynski, J.6
  • 119
    • 84901621691 scopus 로고    scopus 로고
    • Mechanisms of nanotoxicity: generation of reactive oxygen species
    • Fu PP, Xia Q, Hwang HM, Ray PC, Yu H. Mechanisms of nanotoxicity: generation of reactive oxygen species. J Food Drug Anal 2014, 22:64–75.
    • (2014) J Food Drug Anal , vol.22 , pp. 64-75
    • Fu, P.P.1    Xia, Q.2    Hwang, H.M.3    Ray, P.C.4    Yu, H.5
  • 120
    • 84916894750 scopus 로고    scopus 로고
    • Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-readacross
    • Gajewicz A, Cronin MTD, Rasulev B, Leszczynski J, Puzyn T. Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-readacross. Nanotechnology 2015, 26:015701.
    • (2015) Nanotechnology , vol.26 , pp. 015701
    • Gajewicz, A.1    Cronin, M.T.D.2    Rasulev, B.3    Leszczynski, J.4    Puzyn, T.5
  • 121
    • 84934437010 scopus 로고    scopus 로고
    • Physiologically based pharmacokinetic modeling for nanoparticle toxicity study
    • In, Reineke J, ed., Humana Press, New York
    • Li M, Reineke J. Physiologically based pharmacokinetic modeling for nanoparticle toxicity study. In: Reineke J, ed. Nanotoxicity. Humana Press: New York; 2012, 369–382.
    • (2012) Nanotoxicity , pp. 369-382
    • Li, M.1    Reineke, J.2
  • 122
    • 84884927922 scopus 로고    scopus 로고
    • Particle size, surface charge and concentration dependent ecotoxicity of three organo-coated silver nanoparticles: comparison between general linear model-predicted and observed toxicity
    • Silva T, Pokhrel LR, Dubey B, Tolaymat TM, Maier KJ, Liu X. Particle size, surface charge and concentration dependent ecotoxicity of three organo-coated silver nanoparticles: comparison between general linear model-predicted and observed toxicity. Sci Total Environ 2014, 468–469:968–976.
    • (2014) Sci Total Environ , vol.468-469 , pp. 968-976
    • Silva, T.1    Pokhrel, L.R.2    Dubey, B.3    Tolaymat, T.M.4    Maier, K.J.5    Liu, X.6
  • 123
    • 84882416585 scopus 로고    scopus 로고
    • Receptor- and ligand-based study of fullerene analogs: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations
    • Ahmed L, Rasulev B, Turabekova M, Leszczynska D, Leszczynski J. Receptor- and ligand-based study of fullerene analogs: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations. Org Biomol Chem 2013, 11:5798–5808.
    • (2013) Org Biomol Chem , vol.11 , pp. 5798-5808
    • Ahmed, L.1    Rasulev, B.2    Turabekova, M.3    Leszczynska, D.4    Leszczynski, J.5
  • 124
    • 84890823294 scopus 로고    scopus 로고
    • Using experimental data of Escherichia coli to develop a QSAR model for predicting the photo-induced cytotoxicity of metal oxide nanoparticles
    • Pathakoti K, Huang MJ, Watts JD, He X, Hwang HM. Using experimental data of Escherichia coli to develop a QSAR model for predicting the photo-induced cytotoxicity of metal oxide nanoparticles. J Photochem Photobiol B 2014, 130:234–240.
    • (2014) J Photochem Photobiol B , vol.130 , pp. 234-240
    • Pathakoti, K.1    Huang, M.J.2    Watts, J.D.3    He, X.4    Hwang, H.M.5
  • 125
    • 77957232531 scopus 로고    scopus 로고
    • Nanomaterials – the next great challenge for QSAR modelers
    • In, Puzyn T, Leszczynski J, Cronin MT, eds., Dordrecht, Netherlands, Springer
    • Puzyn T, Gajewicz A, Leszczynska D, Leszczynski J. Nanomaterials – the next great challenge for QSAR modelers. In: Puzyn T, Leszczynski J, Cronin MT, eds. Recent Advances in QSAR Studies, vol. 8. Dordrecht, Netherlands: Springer; 2009, 209–219.
    • (2009) Recent Advances in QSAR Studies , vol.8 , pp. 209-219
    • Puzyn, T.1    Gajewicz, A.2    Leszczynska, D.3    Leszczynski, J.4
  • 127
    • 84886746045 scopus 로고    scopus 로고
    • Tools and perspectives for assessing chemical mixtures and multiple stressors
    • Løkke H, Ragas AMJ, Holmstrup M. Tools and perspectives for assessing chemical mixtures and multiple stressors. Toxicology 2013, 313:73–82.
    • (2013) Toxicology , vol.313 , pp. 73-82
    • Løkke, H.1    Ragas, A.M.J.2    Holmstrup, M.3
  • 128
    • 84863309869 scopus 로고    scopus 로고
    • Considering the cumulative risk of mixtures of chemicals – a challenge for policy makers
    • Sarigiannis DA, Hansen U. Considering the cumulative risk of mixtures of chemicals – a challenge for policy makers. Environ Health 2012, 11:S18.
    • (2012) Environ Health , vol.11 , pp. S18
    • Sarigiannis, D.A.1    Hansen, U.2
  • 129
    • 84946384873 scopus 로고
    • The toxicity of poisons applied jointly
    • Bliss CI. The toxicity of poisons applied jointly. Ann Appl Biol 1939, 26:585–615.
    • (1939) Ann Appl Biol , vol.26 , pp. 585-615
    • Bliss, C.I.1
  • 130
    • 84882739417 scopus 로고    scopus 로고
    • Concentration addition, independent action and generalized concentration addition models for mixture effect prediction of sex hormone synthesis in vitro
    • Hadrup N, Taxvig C, Pedersen M, Nellemann C, Hass U, Vinggaard AM. Concentration addition, independent action and generalized concentration addition models for mixture effect prediction of sex hormone synthesis in vitro. PLoS One 2013, 8:e70490.
    • (2013) PLoS One , vol.8
    • Hadrup, N.1    Taxvig, C.2    Pedersen, M.3    Nellemann, C.4    Hass, U.5    Vinggaard, A.M.6
  • 131
    • 67649973638 scopus 로고    scopus 로고
    • Generalized concentration addition: a method for examining mixtures containing partial agonists
    • Howard GJ, Webster TF. Generalized concentration addition: a method for examining mixtures containing partial agonists. J Theor Biol 2009, 259:469–477.
    • (2009) J Theor Biol , vol.259 , pp. 469-477
    • Howard, G.J.1    Webster, T.F.2
  • 132
    • 77955053852 scopus 로고    scopus 로고
    • A review of DEB theory in assessing toxic effects of mixtures
    • Baas J, Jager T, Kooijman B. A review of DEB theory in assessing toxic effects of mixtures. Sci Total Environ 2010, 408:3740–3745.
    • (2010) Sci Total Environ , vol.408 , pp. 3740-3745
    • Baas, J.1    Jager, T.2    Kooijman, B.3
  • 133
    • 59149096526 scopus 로고    scopus 로고
    • A model to analyze effects of complex mixtures on survival
    • Baas J, Jager T, Kooijman SA. A model to analyze effects of complex mixtures on survival. Ecotoxicol Environ Saf 2009, 72:669–676.
    • (2009) Ecotoxicol Environ Saf , vol.72 , pp. 669-676
    • Baas, J.1    Jager, T.2    Kooijman, S.A.3
  • 134
    • 77950543366 scopus 로고    scopus 로고
    • Troubleshooting computational methods in drug discovery
    • Kortagere S, Ekins S. Troubleshooting computational methods in drug discovery. J Pharmacol Toxicol Methods 2010, 61:67–75.
    • (2010) J Pharmacol Toxicol Methods , vol.61 , pp. 67-75
    • Kortagere, S.1    Ekins, S.2
  • 135
    • 84897478316 scopus 로고    scopus 로고
    • Finding the data to develop and evaluate (Q)SARs and populate categories for toxicity prediction
    • In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
    • Cronin MTD. Finding the data to develop and evaluate (Q)SARs and populate categories for toxicity prediction. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 31–58.
    • (2010) In Silico Toxicology: Principles and Applications , pp. 31-58
    • Cronin, M.T.D.1
  • 139
    • 84897530967 scopus 로고    scopus 로고
    • Developing the applicability domain of in silico models: relevance, importance and methods
    • In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
    • Hewitt M, Ellison CM. Developing the applicability domain of in silico models: relevance, importance and methods. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 301–333.
    • (2010) In Silico Toxicology: Principles and Applications , pp. 301-333
    • Hewitt, M.1    Ellison, C.M.2
  • 140
    • 34250687911 scopus 로고    scopus 로고
    • Assessing applicability domains of toxicological QSARs: definition, confidence in predicted values, and the role of mechanisms of action
    • Schultz TW, Hewitt M, Netzeva TI, Cronin MTD. Assessing applicability domains of toxicological QSARs: definition, confidence in predicted values, and the role of mechanisms of action. QSAR Comb Sci 2007, 26:238–254.
    • (2007) QSAR Comb Sci , vol.26 , pp. 238-254
    • Schultz, T.W.1    Hewitt, M.2    Netzeva, T.I.3    Cronin, M.T.D.4
  • 141
    • 33748640373 scopus 로고    scopus 로고
    • Mechanistic applicability domains for nonanimal-based prediction of toxicological end points: general principles and application to reactive toxicity
    • Aptula AO, Roberts DW. Mechanistic applicability domains for nonanimal-based prediction of toxicological end points: general principles and application to reactive toxicity. Chem Res Toxicol 2006, 19:1097–1105.
    • (2006) Chem Res Toxicol , vol.19 , pp. 1097-1105
    • Aptula, A.O.1    Roberts, D.W.2
  • 142
    • 43049147993 scopus 로고    scopus 로고
    • Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: using rare SMILES attributes to define the applicability domain
    • Toropov AA, Benfenati E. Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: using rare SMILES attributes to define the applicability domain. Bioorg Med Chem 2008, 16:4801–4809.
    • (2008) Bioorg Med Chem , vol.16 , pp. 4801-4809
    • Toropov, A.A.1    Benfenati, E.2
  • 143
    • 77953995631 scopus 로고    scopus 로고
    • Lessons learned from alternative methods and their validation for a new toxicology in the 21st century
    • Hartung T. Lessons learned from alternative methods and their validation for a new toxicology in the 21st century. J Toxicol Environ Health B Crit Rev 2010, 13:277–290.
    • (2010) J Toxicol Environ Health B Crit Rev , vol.13 , pp. 277-290
    • Hartung, T.1
  • 144
    • 84987832119 scopus 로고    scopus 로고
    • Human Toxicology Project Consortium., (Accessed October 17
    • Human Toxicology Project Consortium. Human Toxicology Project Consortium. Available at: http://www.thehamner.org/content/HTOX_flyer_10.pdf. (Accessed October 17, 2015).
    • (2015)
  • 145
    • 79959310697 scopus 로고    scopus 로고
    • Toxicity testing in the 21st century: defining new risk assessment approaches based on perturbation of intracellular toxicity pathways
    • Bhattacharya S, Zhang Q, Carmichael PL, Boekelheide K, Andersen ME. Toxicity testing in the 21st century: defining new risk assessment approaches based on perturbation of intracellular toxicity pathways. PLoS One 2011, 6:e20887.
    • (2011) PLoS One , vol.6
    • Bhattacharya, S.1    Zhang, Q.2    Carmichael, P.L.3    Boekelheide, K.4    Andersen, M.E.5
  • 147
    • 84987781570 scopus 로고    scopus 로고
    • A National Toxicology Program for the 21st Century roadmap to achieve the NTP vision., (Accessed October 17, 2015).
    • National Toxicology Program. A National Toxicology Program for the 21st Century: roadmap to achieve the NTP vision. 2004. Available at: http://ntp.niehs.nih.gov/ntp/about_ntp/ntpvision/ntproadmap_508.pdf. (Accessed October 17, 2015).
    • (2004)
  • 149
    • 84897514972 scopus 로고    scopus 로고
    • Integrated testing strategies and the prediction of toxic hazard
    • In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
    • Balls M. Integrated testing strategies and the prediction of toxic hazard. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 584–605.
    • (2010) In Silico Toxicology: Principles and Applications , pp. 584-605
    • Balls, M.1
  • 151
    • 21744435739 scopus 로고    scopus 로고
    • The integrated project ReProTect: a novel approach in reproductive toxicity hazard assessment
    • Hareng L, Pellizzer C, Bremer S, Schwarz M, Hartung T. The integrated project ReProTect: a novel approach in reproductive toxicity hazard assessment. Reprod Toxicol 2005, 20:441–452.
    • (2005) Reprod Toxicol , vol.20 , pp. 441-452
    • Hareng, L.1    Pellizzer, C.2    Bremer, S.3    Schwarz, M.4    Hartung, T.5
  • 153
    • 78649630186 scopus 로고    scopus 로고
    • The future of toxicity testing: a focus on in vitro methods using a quantitative high-throughput screening platform
    • Shukla SJ, Huang R, Austin CP, Xia M. The future of toxicity testing: a focus on in vitro methods using a quantitative high-throughput screening platform. Drug Discov Today 2010, 15:997–1007.
    • (2010) Drug Discov Today , vol.15 , pp. 997-1007
    • Shukla, S.J.1    Huang, R.2    Austin, C.P.3    Xia, M.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.