메뉴 건너뛰기




Volumn 3, Issue , 2017, Pages 1-18

Navigating through the minefield of read-across tools: A review of in silico tools for grouping

Author keywords

(Q)SAR; Analogue approach; Category approach; Data gap filling; Nearest neighbours; Read across; Trend analysis

Indexed keywords

(Q)SAR; ANALOG APPROACH; CATEGORY APPROACH; DATA GAP; DATA GAP FILLING; GAP FILLING; NEAREST-NEIGHBOUR; READ-ACROSS; TREND ANALYSIS; WORK-FLOWS;

EID: 85025104745     PISSN: 24681113     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comtox.2017.05.003     Document Type: Review
Times cited : (81)

References (55)
  • 1
    • 25444520273 scopus 로고    scopus 로고
    • Skin sensitization: reaction mechanistic applicability domains for structure-activity relationships
    • [1] Aptula, A.O., Patlewicz, G., Roberts, D.W., Skin sensitization: reaction mechanistic applicability domains for structure-activity relationships. Chem. Res. Toxicol. 18 (2005), 1420–1426.
    • (2005) Chem. Res. Toxicol. , vol.18 , pp. 1420-1426
    • Aptula, A.O.1    Patlewicz, G.2    Roberts, D.W.3
  • 4
    • 85025095740 scopus 로고    scopus 로고
    • R, Benigni, C, Bossa, N.G. Jeliazkova, T.I. Netzeva, A.P. Worth, The Benigni/Bossa rulebase for mutagenicity and carcinogenicity – a module of Toxtree. EUR 23241 EN, 2008.
    • [4] R, Benigni, C, Bossa, N.G. Jeliazkova, T.I. Netzeva, A.P. Worth, The Benigni/Bossa rulebase for mutagenicity and carcinogenicity – a module of Toxtree. EUR 23241 EN, 2008.
  • 6
    • 79956003626 scopus 로고    scopus 로고
    • Case studies to test: a framework for using structural, reactivity, metabolic and physicochemical similarity to evaluate the suitability of analogs for SAR-based toxicological assessments
    • [6] Blackburn, K., Bjerke, D., Daston, G., Felter, S., Mahony, C., Naciff, J., Robison, S., Wu, S., Case studies to test: a framework for using structural, reactivity, metabolic and physicochemical similarity to evaluate the suitability of analogs for SAR-based toxicological assessments. Regul. Toxicol. Pharmacol. 60:1 (2011), 120–135, 10.1016/j.yrtph.2011.03.002.
    • (2011) Regul. Toxicol. Pharmacol. , vol.60 , Issue.1 , pp. 120-135
    • Blackburn, K.1    Bjerke, D.2    Daston, G.3    Felter, S.4    Mahony, C.5    Naciff, J.6    Robison, S.7    Wu, S.8
  • 7
    • 84894032021 scopus 로고    scopus 로고
    • A framework to facilitate consistent characterization of read across uncertainty
    • [7] Blackburn, K., Stuard, S.B., A framework to facilitate consistent characterization of read across uncertainty. Regul. Toxicol. Pharmacol. 68 (2014), 353–362.
    • (2014) Regul. Toxicol. Pharmacol. , vol.68 , pp. 353-362
    • Blackburn, K.1    Stuard, S.B.2
  • 9
    • 0018079206 scopus 로고
    • Estimation of toxic hazard – a decision tree approach
    • [9] Cramer, G.M., Ford, R.A., Hall, R.L., Estimation of toxic hazard – a decision tree approach. Food Cos Toxicol. 16 (1978), 255–276.
    • (1978) Food Cos Toxicol. , vol.16 , pp. 255-276
    • Cramer, G.M.1    Ford, R.A.2    Hall, R.L.3
  • 10
    • 84994442740 scopus 로고    scopus 로고
    • The adverse outcome pathway concept: a basis for developing regulatory decision-making tools
    • [10] Delrue, N., Sachana, M., Sakuratani, Y., Gourmelon, A., Leinala, E., Diderich, R., The adverse outcome pathway concept: a basis for developing regulatory decision-making tools. Altern. Lab. Anim. 44:5 (2016), 417–429.
    • (2016) Altern. Lab. Anim. , vol.44 , Issue.5 , pp. 417-429
    • Delrue, N.1    Sachana, M.2    Sakuratani, Y.3    Gourmelon, A.4    Leinala, E.5    Diderich, R.6
  • 12
    • 85025067792 scopus 로고    scopus 로고
    • EC – European Commission, Regulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC and repealing Council Regulation (EEC) No 793/93 and Commission Regulation (EC) No 1488/94 as well as Council Directive 76/769/EEC and Commission Directives 91/155/EEC, 93/67/EEC, 93/105/EC and 2000/21/EC. Off J Eur Union L396/1 of 30.12.2006. Commission of the European Communities, 2006.
    • [12] EC – European Commission, Regulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC and repealing Council Regulation (EEC) No 793/93 and Commission Regulation (EC) No 1488/94 as well as Council Directive 76/769/EEC and Commission Directives 91/155/EEC, 93/67/EEC, 93/105/EC and 2000/21/EC. Off J Eur Union L396/1 of 30.12.2006. Commission of the European Communities, 2006.
  • 13
    • 78449295622 scopus 로고    scopus 로고
    • Regulation (EC) No 1223/2009 of the European Parliament and the Council of 30 November 2009 on cosmetic products
    • [13] EC, Regulation (EC) No 1223/2009 of the European Parliament and the Council of 30 November 2009 on cosmetic products. Off. J. Eur. Union L342 (2009), 59–209.
    • (2009) Off. J. Eur. Union , vol.L342 , pp. 59-209
    • EC1
  • 14
    • 85025092507 scopus 로고    scopus 로고
    • ECETOC, Technical Report 116 Category approaches, read-across, (Q)SAR available at, 2012.
    • [14] ECETOC, Technical Report 116 Category approaches, read-across, (Q)SAR available at http://www.ecetoc.org/technical-reports, 2012.
  • 15
    • 85025108582 scopus 로고    scopus 로고
    • ECHA, Guidance on information requirements and chemical safety assessment. Chapter R.6: QSARs and grouping of chemicals. Available at, 2008.
    • [15] ECHA, Guidance on information requirements and chemical safety assessment. Chapter R.6: QSARs and grouping of chemicals. Available at http://echa.europa.eu/documents/10162/13632/information_requirements_r6_en.pdf, 2008.
  • 16
    • 85025067602 scopus 로고    scopus 로고
    • ECHA, Read-across Assessment Framework (RAAF). ECHA-15-R-07-EN, 2015.
    • [16] ECHA, Read-across Assessment Framework (RAAF). ECHA-15-R-07-EN, 2015.
  • 22
    • 84919840872 scopus 로고    scopus 로고
    • ToxRead: a tool to assist in read across and its use to assess mutagenicity of chemicals
    • [22] Gini, G., Franchi, A.M., Manganaro, A., Golbamaki, A., Benfenati, E., ToxRead: a tool to assist in read across and its use to assess mutagenicity of chemicals. SAR QSAR Environ. Res. 25 (2014), 999–1011.
    • (2014) SAR QSAR Environ. Res. , vol.25 , pp. 999-1011
    • Gini, G.1    Franchi, A.M.2    Manganaro, A.3    Golbamaki, A.4    Benfenati, E.5
  • 23
    • 4043167653 scopus 로고    scopus 로고
    • Data mining and machine learning techniques for the identification of mutagenicity inducing substructures and structure activity relationships of noncongeneric compounds
    • [23] Helma, C., Cramer, T., Kramer, S., De Raedt, L., Data mining and machine learning techniques for the identification of mutagenicity inducing substructures and structure activity relationships of noncongeneric compounds. J. Chem. Inf. Comput. Sci. 44 (2004), 1402–1411.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 1402-1411
    • Helma, C.1    Cramer, T.2    Kramer, S.3    De Raedt, L.4
  • 25
    • 12144257810 scopus 로고    scopus 로고
    • Derivation and validation of toxicophores for mutagenicity prediction
    • [25] Kazius, J., McGuire, R., Bursi, R., Derivation and validation of toxicophores for mutagenicity prediction. J. Med. Chem. 48 (2005), 312–320.
    • (2005) J. Med. Chem. , vol.48 , pp. 312-320
    • Kazius, J.1    McGuire, R.2    Bursi, R.3
  • 26
    • 0031080387 scopus 로고    scopus 로고
    • A systematic approach for evaluating the quality of experimental toxicological and ecotoxicological data
    • [26] Klimisch, H.J., Andreae, M., Tillmann, U., A systematic approach for evaluating the quality of experimental toxicological and ecotoxicological data. Regul. Toxicol. Pharmacol. 25:1 (1997), 1–5.
    • (1997) Regul. Toxicol. Pharmacol. , vol.25 , Issue.1 , pp. 1-5
    • Klimisch, H.J.1    Andreae, M.2    Tillmann, U.3
  • 27
    • 84882644463 scopus 로고    scopus 로고
    • Integrative chemical-biological read-across approach for chemical hazard classification
    • [27] Low, Y., Sedykh, A., Fourches, D., Golbraikh, A., Whelan, M., Rusyn, I., Tropsha, A., Integrative chemical-biological read-across approach for chemical hazard classification. Chem. Res. Toxicol. 26:8 (2013), 1199–1208.
    • (2013) Chem. Res. Toxicol. , vol.26 , Issue.8 , pp. 1199-1208
    • Low, Y.1    Sedykh, A.2    Fourches, D.3    Golbraikh, A.4    Whelan, M.5    Rusyn, I.6    Tropsha, A.7
  • 28
    • 84979245210 scopus 로고    scopus 로고
    • Two good read-across practice workshops. Making it work for you!
    • [28] Maertens, A., Hubesch, B., Rovida, C., Two good read-across practice workshops. Making it work for you!. ALTEX 33:3 (2016), 324–326, 10.14573/altex.1605301.
    • (2016) ALTEX , vol.33 , Issue.3 , pp. 324-326
    • Maertens, A.1    Hubesch, B.2    Rovida, C.3
  • 29
    • 84990207014 scopus 로고    scopus 로고
    • Use of read-across tools
    • [29] Manganelli, S., Benfenati, E., Use of read-across tools. Methods Mol. Biol. 1425 (2016), 305–322, 10.1007/978-1-4939-3609-0_13.
    • (2016) Methods Mol. Biol. , vol.1425 , pp. 305-322
    • Manganelli, S.1    Benfenati, E.2
  • 31
    • 32544452551 scopus 로고    scopus 로고
    • An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: I. Identification of carcinogens using surrogate endpoints
    • [31] Matthews, E.J., Kruhlak, N.L., Cimino, M.C., Benz, R.D., Contrera, J.F., An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: I. Identification of carcinogens using surrogate endpoints. Regul. Toxicol. Pharmacol. 44:2 (2006), 83–96, 10.1016/j.yrtph.2005.11.003.
    • (2006) Regul. Toxicol. Pharmacol. , vol.44 , Issue.2 , pp. 83-96
    • Matthews, E.J.1    Kruhlak, N.L.2    Cimino, M.C.3    Benz, R.D.4    Contrera, J.F.5
  • 32
    • 36248981494 scopus 로고    scopus 로고
    • Toxicity Testing in the 21st Century: A Vision and a Strategy
    • National Academies Press Washington, DC
    • [32] National Research Council (NRC), Toxicity Testing in the 21st Century: A Vision and a Strategy. 2007, National Academies Press, Washington, DC.
    • (2007)
    • National Research Council (NRC)1
  • 33
    • 84968575950 scopus 로고    scopus 로고
    • Science and Decisions: Advancing Risk Assessment
    • National Academies Press Washington, DC
    • [33] National Research Council (NRC), Science and Decisions: Advancing Risk Assessment. 2017, National Academies Press, Washington, DC.
    • (2017)
    • National Research Council (NRC)1
  • 34
    • 85025076460 scopus 로고    scopus 로고
    • OECD, The Adverse Outcome Pathway for Skin Sensitisation Initiated by Covalent Binding to Proteins Part 1: Scientific Evidence. Series on Testing and Assessment No. 168 ENV/JM/MONO(2012) 10/PART1, 2012.
    • [34] OECD, The Adverse Outcome Pathway for Skin Sensitisation Initiated by Covalent Binding to Proteins Part 1: Scientific Evidence. Series on Testing and Assessment No. 168 ENV/JM/MONO(2012) 10/PART1, 2012.
  • 35
    • 85025092917 scopus 로고    scopus 로고
    • OECD. Guidance on grouping of chemicals. OECD Series on Testing and Assessment No. 194. Organisation for Economic Co-operation and Development, Paris, France, 2014.
    • [35] OECD. Guidance on grouping of chemicals. OECD Series on Testing and Assessment No. 194. Organisation for Economic Co-operation and Development, Paris, France, 2014.
  • 36
    • 47349112107 scopus 로고    scopus 로고
    • Toxmatch – a new software tool to aid in the development and evaluation of chemically similar groups
    • [36] Patlewicz, G., Jeliazkova, N., Gallegos Saliner, A., Worth, A.P., Toxmatch – a new software tool to aid in the development and evaluation of chemically similar groups. SAR QSAR Environ. Res. 19:3–4 (2008), 397–412.
    • (2008) SAR QSAR Environ. Res. , vol.19 , Issue.3-4 , pp. 397-412
    • Patlewicz, G.1    Jeliazkova, N.2    Gallegos Saliner, A.3    Worth, A.P.4
  • 38
    • 84872410355 scopus 로고    scopus 로고
    • Workshop: use of “read-across” for chemical safety assessment under REACH
    • [38] Patlewicz, G., Roberts, D.W., Aptula, A., Blackburn, K., Hubesch, B., Workshop: use of “read-across” for chemical safety assessment under REACH. Regul. Toxicol. Pharmacol. 65:2 (2013), 226–228, 10.1016/j.yrtph.2012.12.004.
    • (2013) Regul. Toxicol. Pharmacol. , vol.65 , Issue.2 , pp. 226-228
    • Patlewicz, G.1    Roberts, D.W.2    Aptula, A.3    Blackburn, K.4    Hubesch, B.5
  • 40
  • 41
    • 84927653439 scopus 로고    scopus 로고
    • Proposing a scientific confidence framework to support application of Adverse Outcome Pathways for regulatory purposes
    • [41] Patlewicz, G., Simon, T., Rowlands, J.C., Budinsky, R., Becker, R.A., Proposing a scientific confidence framework to support application of Adverse Outcome Pathways for regulatory purposes. Regul. Toxicol. Pharmacol. 72 (2015), 17–25.
    • (2015) Regul. Toxicol. Pharmacol. , vol.72 , pp. 17-25
    • Patlewicz, G.1    Simon, T.2    Rowlands, J.C.3    Budinsky, R.4    Becker, R.A.5
  • 42
    • 42049110135 scopus 로고    scopus 로고
    • Determinants of skin sensitisation potential
    • [42] Roberts, D.W., Aptula, A.O., Determinants of skin sensitisation potential. J. Appl. Toxicol. 28:3 (2008), 377–387.
    • (2008) J. Appl. Toxicol. , vol.28 , Issue.3 , pp. 377-387
    • Roberts, D.W.1    Aptula, A.O.2
  • 43
    • 84926429047 scopus 로고    scopus 로고
    • Novel uses of in vitro data to develop quantitative biological activity relationship models for in vivo carcinogenicity prediction
    • [43] Pradeep, P., Povinelli, R.J., Merrill, S.J., Bozdag, S., Sem, D.S., Novel uses of in vitro data to develop quantitative biological activity relationship models for in vivo carcinogenicity prediction. Mol. Inf. 34 (2015), 236–245, 10.1002/minf.201400168.
    • (2015) Mol. Inf. , vol.34 , pp. 236-245
    • Pradeep, P.1    Povinelli, R.J.2    Merrill, S.J.3    Bozdag, S.4    Sem, D.S.5
  • 44
    • 84994893887 scopus 로고    scopus 로고
    • An ensemble model of QSAR tools for regulatory risk assessment
    • [44] Pradeep, P., Povinelli, R.J., White, S., Merrill, S.J., An ensemble model of QSAR tools for regulatory risk assessment. J. Cheminform., 8, 2016, 48, 10.1186/s13321-016-0164-0.
    • (2016) J. Cheminform. , vol.8 , pp. 48
    • Pradeep, P.1    Povinelli, R.J.2    White, S.3    Merrill, S.J.4
  • 45
    • 85025107705 scopus 로고    scopus 로고
    • CIIPro: a new read-across portal to fill data gaps using public large-scale chemical and biological data
    • [45] Russo, D.P., Kim, M.T., Wang, W., Pinolini, D., Shende, S., Strickland, J., Hartung, T., Zhu, H., CIIPro: a new read-across portal to fill data gaps using public large-scale chemical and biological data. Bioinformatics 33:3 (2017), 464–466, 10.1093/bioinformatics/btw640.
    • (2017) Bioinformatics , vol.33 , Issue.3 , pp. 464-466
    • Russo, D.P.1    Kim, M.T.2    Wang, W.3    Pinolini, D.4    Shende, S.5    Strickland, J.6    Hartung, T.7    Zhu, H.8
  • 46
    • 77953932263 scopus 로고    scopus 로고
    • SMARTCyp: A 2D method for prediction of cytochrome P450-mediated drug metabolism
    • [46] Rydberg, P., Gloriam, D.E., Zaretzki, J., Breneman, C., Olsen, L., SMARTCyp: A 2D method for prediction of cytochrome P450-mediated drug metabolism. ACS Med. Chem. Lett. 1:3 (2010), 96–100.
    • (2010) ACS Med. Chem. Lett. , vol.1 , Issue.3 , pp. 96-100
    • Rydberg, P.1    Gloriam, D.E.2    Zaretzki, J.3    Breneman, C.4    Olsen, L.5
  • 47
    • 78449309981 scopus 로고    scopus 로고
    • The SMARTCyp cytochrome P450 metabolism prediction server
    • [47] Rydberg, P., Gloriam, D., Olsen, L., The SMARTCyp cytochrome P450 metabolism prediction server. Bioinformatics 26 (2010), 2988–2989.
    • (2010) Bioinformatics , vol.26 , pp. 2988-2989
    • Rydberg, P.1    Gloriam, D.2    Olsen, L.3
  • 51
    • 84966705178 scopus 로고    scopus 로고
    • Systematically evaluating read-across prediction and performance using a local validity approach characterized by chemical structure and bioactivity information
    • [51] Shah, I., Liu, J., Judson, R.S., Thomas, R.S., Patlewicz, G., Systematically evaluating read-across prediction and performance using a local validity approach characterized by chemical structure and bioactivity information. Regul. Toxicol. Pharmacol. 79 (2016), 12–24, 10.1016/j.yrtph.2016.05.008.
    • (2016) Regul. Toxicol. Pharmacol. , vol.79 , pp. 12-24
    • Shah, I.1    Liu, J.2    Judson, R.S.3    Thomas, R.S.4    Patlewicz, G.5
  • 52
    • 85025111757 scopus 로고    scopus 로고
    • TSCA New Chemicals Program (NCP) Chemical Categories. Office of Pollution Prevention and Toxics. 2010. Accessible from
    • [52] US EPA, TSCA New Chemicals Program (NCP) Chemical Categories. Office of Pollution Prevention and Toxics. 2010. Accessible from https://www.epa.gov/sites/production/files/2014-10/documents/ncp_chemical_categories_august_2010_version_0.pdf, 2010.
    • (2010)
    • US, E.P.A.1
  • 54
    • 75549092069 scopus 로고    scopus 로고
    • A framework for using structural, reactivity, metabolic and physicochemical similarity to evaluate the suitability of analogs for SAR-based toxicological assessments
    • [54] Wu, S., Blackburn, K., Amburgey, J., Jaworska, J., Federle, T., A framework for using structural, reactivity, metabolic and physicochemical similarity to evaluate the suitability of analogs for SAR-based toxicological assessments. Regul. Toxicol. Pharmacol. 56:1 (2010), 67–81, 10.1016/j.yrtph.2009.09.006.
    • (2010) Regul. Toxicol. Pharmacol. , vol.56 , Issue.1 , pp. 67-81
    • Wu, S.1    Blackburn, K.2    Amburgey, J.3    Jaworska, J.4    Federle, T.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.