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Volumn 59, Issue 1, 2007, Pages 43-55

Progress in QSAR toxicity screening of pharmaceutical impurities and other FDA regulated products

Author keywords

Carcinogenicity; Drug development; Genotoxicity; In silico screening; OECD principles; Predictive toxicology

Indexed keywords

CARCINOGENICITY; DEGRADENTS; DRUG DEVELOPMENT; GENOTOXICITY; PREDICTIVE TOXICOLOGY; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP (QSAR) MODELS;

EID: 33846820291     PISSN: 0169409X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.addr.2006.10.008     Document Type: Review
Times cited : (88)

References (41)
  • 1
    • 33846787921 scopus 로고    scopus 로고
    • US Food and Drug Administration. International Conference on Harmonisation. Guidance for Industry. Q3A(R) Impurities in New Drug Products (2003), (http://www.fda.gov/cder/guidance/4164fnl.doc).
  • 2
    • 33846832349 scopus 로고    scopus 로고
    • US Food and Drug Administration. International Conference on Harmonisation. Guidance for Industry. Q3B(R) Impurities in New Drug Products (2003), (http://www.fda.gov/cder/guidance/5528fnl.pdf).
  • 3
    • 33846787361 scopus 로고    scopus 로고
    • US Food and Drug Administration. International Conference on Harmonisation. Guidance for Industry. Q3C Impurities: Residual Solvents (2003), (http://www.fda.gov/cder/guidance/Q3Cfnl.pdf).
  • 4
    • 33846791252 scopus 로고    scopus 로고
    • European Medicines Agency. Committee for Medicinal Products for Human Use (CHMP). Guideline on the Limits of Genotoxic Impurities (2004). CHMP/SWP/5199/02, (http://www.emea.eu.int/pdfs/human/swp/519902en.pdf).
  • 7
    • 0000973407 scopus 로고
    • Definitive relationships among chemical structure, carcinogenicity and mutagenicity for 301 chemicals tested by the U.S. NTP (National Toxicology Program)
    • Ashby J., and Tennant R.W. Definitive relationships among chemical structure, carcinogenicity and mutagenicity for 301 chemicals tested by the U.S. NTP (National Toxicology Program). Mutat. Res. 257 (1991) 229-306
    • (1991) Mutat. Res. , vol.257 , pp. 229-306
    • Ashby, J.1    Tennant, R.W.2
  • 8
    • 27744582712 scopus 로고    scopus 로고
    • In silico screening of chemicals for bacterial mutagenicity using electrotopological E-state indices and MDL® QSAR software
    • Contrera J.F., Matthews E.J., Kruhlak N.L., and Benz R.D. In silico screening of chemicals for bacterial mutagenicity using electrotopological E-state indices and MDL® QSAR software. Regul. Toxicol. Pharmacol. 43 (2005) 313-323
    • (2005) Regul. Toxicol. Pharmacol. , vol.43 , pp. 313-323
    • Contrera, J.F.1    Matthews, E.J.2    Kruhlak, N.L.3    Benz, R.D.4
  • 9
    • 32544435283 scopus 로고    scopus 로고
    • An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: II. Identification of genotoxicants and reprotoxicants using in silico methods
    • Matthews E.J., Kruhlak N.L., Cimino M.C., Benz R.D., and Contrera J.F. An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: II. Identification of genotoxicants and reprotoxicants using in silico methods. Regul. Toxicol. Pharmacol. 44 (2006) 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
  • 10
    • 0042355457 scopus 로고    scopus 로고
    • In silico prediction of drug toxicity
    • Dearden J.C. In silico prediction of drug toxicity. J. Comput. Aided Mol. Des. 17 (2003) 119-127
    • (2003) J. Comput. Aided Mol. Des. , vol.17 , pp. 119-127
    • Dearden, J.C.1
  • 11
    • 27744556106 scopus 로고    scopus 로고
    • Modeling success with in silico tools
    • McGee P. Modeling success with in silico tools. Curr. Opin. Drug Discov. Dev. 8 (2005) 24-28
    • (2005) Curr. Opin. Drug Discov. Dev. , vol.8 , pp. 24-28
    • McGee, P.1
  • 12
    • 0037279512 scopus 로고    scopus 로고
    • Role of predictive metabolism and toxicity modeling in drug discovery-a summary of some recent advancements
    • Wilson A.G., White A.C., and Mueller R.A. Role of predictive metabolism and toxicity modeling in drug discovery-a summary of some recent advancements. Curr. Opin. Drug Discov. Dev. 6 (2003) 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
  • 13
    • 0035468216 scopus 로고    scopus 로고
    • Integration of computational analysis as a sentinel tool in toxicological assessments
    • Pearl G.M., Livingston-Carr S., and Durham S.K. Integration of computational analysis as a sentinel tool in toxicological assessments. Curr. Top. Med. Chem. 1 (2001) 247-255
    • (2001) Curr. Top. Med. Chem. , vol.1 , pp. 247-255
    • Pearl, G.M.1    Livingston-Carr, S.2    Durham, S.K.3
  • 14
    • 16844379228 scopus 로고    scopus 로고
    • Practical considerations on the use of predictive models for regulatory purposes
    • Tunkel J., Mayo K., Austin C., Hickerson A., and Howard P. Practical considerations on the use of predictive models for regulatory purposes. Environ. Sci. Technol. 39 (2005) 2188-2199
    • (2005) Environ. Sci. Technol. , vol.39 , pp. 2188-2199
    • Tunkel, J.1    Mayo, K.2    Austin, C.3    Hickerson, A.4    Howard, P.5
  • 15
    • 0029154018 scopus 로고
    • The new chemicals process at the Environmental Protection Agency (EPA): structure-activity relationships for hazard identification and risk assessment
    • Wagner P.M., Nabholz J.V., and Kent R.J. The new chemicals process at the Environmental Protection Agency (EPA): structure-activity relationships for hazard identification and risk assessment. Toxicol. Lett. 79 (1995) 67-73
    • (1995) Toxicol. Lett. , vol.79 , pp. 67-73
    • Wagner, P.M.1    Nabholz, J.V.2    Kent, R.J.3
  • 17
    • 33846791856 scopus 로고    scopus 로고
    • OECD. Report on the regulatory uses and applications in OECD member countries of (quantitative) structure-activity relationship [(Q)SAR] models in the assessment of new and existing chemicals. OECD Environment, Health and Safety Publications, EHS Series on Testing and Assessment, No. 58, ENV/JM/MONO(2006)24, OECD Paris, France, 2006, (http://www.oecd.org/document/30/0,2340,en_2649_34365_1916638_1_1_1_1,00.html).
  • 18
    • 0012906771 scopus 로고    scopus 로고
    • Summary of a workshop on regulatory acceptance of (Q)SARs for human health and environmental endpoints
    • Jaworska J.S., Comber M., Auer C., and van Leeuwen C.J. Summary of a workshop on regulatory acceptance of (Q)SARs for human health and environmental endpoints. Environ. Health Persp. 111 (2003) 1358-1360
    • (2003) Environ. Health Persp. , vol.111 , pp. 1358-1360
    • Jaworska, J.S.1    Comber, M.2    Auer, C.3    van Leeuwen, C.J.4
  • 19
    • 0043132440 scopus 로고    scopus 로고
    • Methods for reliability and uncertainty assessment and for applicability evaluation of classification- and regression-based (Q)SARs
    • Eriksson L., Jaworska J., Worth A., Cronin M., McDowell R., and Gramatica P. Methods for reliability and uncertainty assessment and for applicability evaluation of classification- and regression-based (Q)SARs. Environ. Health Persp. 111 (2003) 1361-1375
    • (2003) Environ. Health Persp. , vol.111 , pp. 1361-1375
    • Eriksson, L.1    Jaworska, J.2    Worth, A.3    Cronin, M.4    McDowell, R.5    Gramatica, P.6
  • 20
    • 8344223858 scopus 로고    scopus 로고
    • The prospects for using (Q)SARs in a changing political environment-high expectations and a key role for the European Commission's joint research centre
    • Worth A.P., van Leeuwen C.J., and Hartung T. The prospects for using (Q)SARs in a changing political environment-high expectations and a key role for the European Commission's joint research centre. SAR QSAR Environ. Res. 15 (2004) 331-344
    • (2004) SAR QSAR Environ. Res. , vol.15 , pp. 331-344
    • Worth, A.P.1    van Leeuwen, C.J.2    Hartung, T.3
  • 21
    • 33846831768 scopus 로고    scopus 로고
    • OECD. Report from the Expert Group on (quantitative) structure-activity relationships [(Q)SARs] on the principles for the validation of (Q)SARs. OECD Environment, Health and Safety Publications, EHS Series on Testing and Assessment, No. 49, ENV/JM/MONO(2004)24, OECD, Paris, France, 2004, pp. 206. (http://www.oecd.org/document/30/0,2340,en_2649_34365_1916638_1_1_1_1,00.html).
  • 23
    • 0242624535 scopus 로고    scopus 로고
    • Predicting the carcinogenic potential of pharmaceuticals in rodents using molecular structural similarity and E-state indices
    • Contrera J.F., Matthews E.J., and Benz R.D. Predicting the carcinogenic potential of pharmaceuticals in rodents using molecular structural similarity and E-state indices. Regul. Toxicol. Pharmacol. 38 (2003) 243-259
    • (2003) Regul. Toxicol. Pharmacol. , vol.38 , pp. 243-259
    • Contrera, J.F.1    Matthews, E.J.2    Benz, R.D.3
  • 24
    • 21744437416 scopus 로고    scopus 로고
    • QSAR modeling of carcinogenic risk using discriminant analysis and topological molecular descriptors
    • Contrera J.F., Hall L.H., Kier L.B., and MacLaughlin P. QSAR modeling of carcinogenic risk using discriminant analysis and topological molecular descriptors. Curr. Drug Discov. Technol. 2 (2005) 55-57
    • (2005) Curr. Drug Discov. Technol. , vol.2 , pp. 55-57
    • Contrera, J.F.1    Hall, L.H.2    Kier, L.B.3    MacLaughlin, P.4
  • 25
    • 0032458218 scopus 로고    scopus 로고
    • A new highly specific method for predicting the carcinogenic potential of pharmaceuticals in rodents using enhanced MCASE-ES software
    • Matthews E.J., and Contrera J.F. A new highly specific method for predicting the carcinogenic potential of pharmaceuticals in rodents using enhanced MCASE-ES software. Regul. Toxicol. Pharmacol. 28 (1998) 242-264
    • (1998) Regul. Toxicol. Pharmacol. , vol.28 , pp. 242-264
    • Matthews, E.J.1    Contrera, J.F.2
  • 26
    • 5344244908 scopus 로고    scopus 로고
    • Chemical similarity searching
    • Willett P. Chemical similarity searching. J. Chem. Inf. Comput. Sci. 38 (1998) 983-996
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 983-996
    • Willett, P.1
  • 27
    • 0038724207 scopus 로고    scopus 로고
    • The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models
    • Tropsha A., Gramatica P., and Gombar V.K. The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models. Quant. Struct. -Act. Relat. 22 (2003) 1-9
    • (2003) Quant. Struct. -Act. Relat. , vol.22 , pp. 1-9
    • Tropsha, A.1    Gramatica, P.2    Gombar, V.K.3
  • 28
    • 8844287955 scopus 로고    scopus 로고
    • Assessment of the health effects of chemicals in humans: I. QSAR estimation of the maximum recommended therapeutic dose (MRTD) and no effect level (NOEL) of organic chemicals based on clinical trial data
    • Matthews E.J., Kruhlak N.L., Benz R.D., and Contrera J.F. Assessment of the health effects of chemicals in humans: I. QSAR estimation of the maximum recommended therapeutic dose (MRTD) and no effect level (NOEL) of organic chemicals based on clinical trial data. Curr. Drug Discov. Technol. 1 (2004) 61-76
    • (2004) Curr. Drug Discov. Technol. , vol.1 , pp. 61-76
    • Matthews, E.J.1    Kruhlak, N.L.2    Benz, R.D.3    Contrera, J.F.4
  • 29
    • 8844236997 scopus 로고    scopus 로고
    • Estimating the safe starting dose in phase I clinical trials and no observed effect level (NOEL) based on QSAR modeling of the human maximum recommended daily dose (MRDD)
    • Contrera J.F., Matthews E.J., Kruhlak N.L., and Benz R.D. Estimating the safe starting dose in phase I clinical trials and no observed effect level (NOEL) based on QSAR modeling of the human maximum recommended daily dose (MRDD). Regul. Toxicol. Pharmacol. 40 (2004) 185-206
    • (2004) Regul. Toxicol. Pharmacol. , vol.40 , pp. 185-206
    • Contrera, J.F.1    Matthews, E.J.2    Kruhlak, N.L.3    Benz, R.D.4
  • 30
    • 33846851041 scopus 로고    scopus 로고
    • J.K. Selkirk, S.M. Soward (Eds.), Compendium of abstracts from long-term cancer studies reported by the National Toxicology Program of the National Institute of Environmental Health Sciences from 1976 to 1992. Environ. Health Perspect. Suppl. 101 (1993) 1-295. Additional data available at: http://ntp-server.niehs.nih.gov/index.cfm?objectid=084801F0-F43F-7B74-0BE549908B5E5C1C.
  • 31
    • 33846835192 scopus 로고    scopus 로고
    • World Health Organization, International Agency for Research on Cancer (IARC) Monographs on the Evaluation of Carcinogenic Risks to Humans. IARC, Lyon, France.
  • 32
    • 0027298428 scopus 로고
    • The fifth plot of the Carcinogenic Potency Database: results of animal bioassays published in the general literature through 1988 and by the National Toxicology Program through 1989
    • Gold L.S., Manley N.B., Slone T.H., Garfinkel G.B., Rohrback L., and Ames B.N. The fifth plot of the Carcinogenic Potency Database: results of animal bioassays published in the general literature through 1988 and by the National Toxicology Program through 1989. Environ. Health Perspect. 100 (1993) 65-168
    • (1993) Environ. Health Perspect. , vol.100 , pp. 65-168
    • Gold, L.S.1    Manley, N.B.2    Slone, T.H.3    Garfinkel, G.B.4    Rohrback, L.5    Ames, B.N.6
  • 34
    • 0027562730 scopus 로고
    • Availability of the GENE-TOX database on the National Library of Medicine TOXNET system
    • Cimino M.C., and Auletta A.E. Availability of the GENE-TOX database on the National Library of Medicine TOXNET system. Mutagenesis 8 (1993) 163-164
    • (1993) Mutagenesis , vol.8 , pp. 163-164
    • Cimino, M.C.1    Auletta, A.E.2
  • 35
    • 33846787360 scopus 로고    scopus 로고
    • National Institutes of Health, National Library of Medicine. U.S. Environmental Protection Agency, Office of Prevention, Pesticides and Toxic Substances - GENE-TOX Agent Registry. Online computer database - TOXNET file. U.S. Dept. Health and Human Services. Bethesda, Maryland, 2005. (http://toxnet.nlm.nih.gov/cgi-bin/sis/htmlgen?GENETOX).
  • 36
    • 32544452551 scopus 로고    scopus 로고
    • An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: I. Identification of carcinogens using surrogate endpoints.
    • Matthews E.J., Kruhlak N.L., Cimino M.C., Benz R.D., and 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 (2006) 83-96
    • (2006) Regul. Toxicol. Pharmacol. , vol.44 , pp. 83-96
    • Matthews, E.J.1    Kruhlak, N.L.2    Cimino, M.C.3    Benz, R.D.4    Contrera, J.F.5
  • 37
    • 33846824172 scopus 로고    scopus 로고
    • N.W. Blacow (Ed.), Martindale: The Extra Pharmacopoeia, 26th edition. The Pharmaceutical Press, London, 1972. (b) A. Wade (Ed.), Martindale: The Extra Pharmacopoeia, 28th edition. The Pharmaceutical Press, London, 1982. (c) J.E.F. Reynolds (Ed.), Martindale: The Extra Pharmacopoeia, 30th edition, The Pharmaceutical Press, London, 1993.
  • 38
    • 33846800841 scopus 로고    scopus 로고
    • R. Arky (Ed.), The Physicians' Desk Reference, 49th edition, Medical Economics Company, New Jersey, 1995. (b) R. Arky (Ed.), The Physicians' Desk Reference, 53rd edition, Medical Economics Company, New Jersey, 1999.
  • 39
    • 0035289779 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski C.A., Lombardo F., Dominy B.W., and Feeney P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev. 46 (2001) 3-26
    • (2001) Adv. Drug Deliv. Rev. , vol.46 , pp. 3-26
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 40
    • 2442548465 scopus 로고    scopus 로고
    • Assessment of the sensitivity of the computational programs DEREK, TOPKAT and MCASE in the prediction of the genotoxicity of pharmaceutical molecules
    • Snyder D.R., Pearl G.S., Mandakas G., Choy W.N., Goodsaid F., and Rosenblum I.Y. Assessment of the sensitivity of the computational programs DEREK, TOPKAT and MCASE in the prediction of the genotoxicity of pharmaceutical molecules. Environ. Mol. Mutagen. 43 (2004) 143-158
    • (2004) Environ. Mol. Mutagen. , vol.43 , pp. 143-158
    • Snyder, D.R.1    Pearl, G.S.2    Mandakas, G.3    Choy, W.N.4    Goodsaid, F.5    Rosenblum, I.Y.6


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