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Volumn 56, Issue 1, 2010, Pages 82-92

Substance-tailored testing strategies in toxicology: An in silico methodology based on QSAR modeling of toxicological thresholds and Monte Carlo simulations of toxicological testing

Author keywords

Decision analysis; Integrated testing strategies; QSAR; Teratogenicity; Test batteries; Uncertainty

Indexed keywords

INDOMETACIN; PHTHALIC ACID BIS(2 ETHYLHEXYL) ESTER;

EID: 75549088521     PISSN: 02732300     EISSN: 10960295     Source Type: Journal    
DOI: 10.1016/j.yrtph.2009.09.009     Document Type: Article
Times cited : (7)

References (36)
  • 2
    • 38849191089 scopus 로고    scopus 로고
    • Predicting toxicity through computers: a changing world
    • Benfenati E. Predicting toxicity through computers: a changing world. Chem. Cent. J. 2007, 1:32.
    • (2007) Chem. Cent. J. , vol.1 , pp. 32
    • Benfenati, E.1
  • 3
    • 0027716742 scopus 로고
    • Effects of female sex hormones in whole embryo culture
    • Bowden H.C., Tesh J.M., Ross F.W. Effects of female sex hormones in whole embryo culture. Toxicol. In Vitro 1993, 7:799-802.
    • (1993) Toxicol. In Vitro , vol.7 , pp. 799-802
    • Bowden, H.C.1    Tesh, J.M.2    Ross, F.W.3
  • 4
    • 13244249349 scopus 로고    scopus 로고
    • Examples of option values in drug development
    • Burman C.F., Senn S. Examples of option values in drug development. Pharm. Stat. 2003, 2:113-125.
    • (2003) Pharm. Stat. , vol.2 , pp. 113-125
    • Burman, C.F.1    Senn, S.2
  • 5
    • 0023820911 scopus 로고
    • Postimplantation embryo culture for the assessment of the teratogenic potential and potency of compounds
    • Cicurel L., Schmid B.P. Postimplantation embryo culture for the assessment of the teratogenic potential and potency of compounds. Experientia 1988, 44:833-840.
    • (1988) Experientia , vol.44 , pp. 833-840
    • Cicurel, L.1    Schmid, B.P.2
  • 6
    • 0028926627 scopus 로고
    • Effects of chlorpyrifos on neuronal development in rat embryo midbrain micromass cultures
    • Cosenza M.E., Bidanset J. Effects of chlorpyrifos on neuronal development in rat embryo midbrain micromass cultures. Vet. Hum. Toxicol. 1995, 37(2):118-121.
    • (1995) Vet. Hum. Toxicol. , vol.37 , Issue.2 , pp. 118-121
    • Cosenza, M.E.1    Bidanset, J.2
  • 7
    • 0028360107 scopus 로고
    • Further evaluation of a teratogenicity screen using an intravitelline injection technique
    • Cumberland P.F.T., Richold M., Parsons J.F., Pratten M.K. Further evaluation of a teratogenicity screen using an intravitelline injection technique. Toxicol. In Vitro 1994, 8(2):153-166.
    • (1994) Toxicol. In Vitro , vol.8 , Issue.2 , pp. 153-166
    • Cumberland, P.F.T.1    Richold, M.2    Parsons, J.F.3    Pratten, M.K.4
  • 8
    • 85192505355 scopus 로고    scopus 로고
    • Enoch, S.J., Cronin, M.T.D., Madden, J.C., Hewitt, M., Formation of Structural Categories to allow for Read-Across for Teratogenicity. QSAR Comb. Sci. in press.
    • Enoch, S.J., Cronin, M.T.D., Madden, J.C., Hewitt, M., 2009. Formation of Structural Categories to allow for Read-Across for Teratogenicity. QSAR Comb. Sci. in press.
    • (2009)
  • 9
    • 0043132440 scopus 로고    scopus 로고
    • Methods for reliability and uncertainty assessment and for applicability evaluations of classification and regression-based QSARs
    • Eriksson L., Jaworska J., Worth A.P., Cronin M.T., McDowell R.M., Gramatica P. Methods for reliability and uncertainty assessment and for applicability evaluations of classification and regression-based QSARs. Environ. Health Perspect. 2003, 111:1361-1375.
    • (2003) Environ. Health Perspect. , vol.111 , pp. 1361-1375
    • Eriksson, L.1    Jaworska, J.2    Worth, A.P.3    Cronin, M.T.4    McDowell, R.M.5    Gramatica, P.6
  • 10
    • 0021732321 scopus 로고
    • An in vitro assay for teratogens with cultures of rat embryo midbrain and limb bud cells
    • Flint O.P., Orton T.C. An in vitro assay for teratogens with cultures of rat embryo midbrain and limb bud cells. Toxicol. Appl. Pharmacol. 1984, 76:383-395.
    • (1984) Toxicol. Appl. Pharmacol. , vol.76 , pp. 383-395
    • Flint, O.P.1    Orton, T.C.2
  • 11
    • 8744223170 scopus 로고    scopus 로고
    • Validation of the embryonic stem cell test in the international ECVAM validation study on three in vitro embryotoxicity tests
    • Genschow E., Spielman H., Scholz G., Pohl I., Seiler A., Clemann N., Bremer S., Backer K. Validation of the embryonic stem cell test in the international ECVAM validation study on three in vitro embryotoxicity tests. ATLA 2004, 32:209-244.
    • (2004) ATLA , vol.32 , pp. 209-244
    • Genschow, E.1    Spielman, H.2    Scholz, G.3    Pohl, I.4    Seiler, A.5    Clemann, N.6    Bremer, S.7    Backer, K.8
  • 12
    • 61549106255 scopus 로고    scopus 로고
    • Synthesis, biological assays and QSAR studies of N-(9-benzyl-2-phenyl-8-azapurin-6-yl)-amides as ligands for A1 adenosine receptors
    • Giorgi I., Leonardi M., Pietra D., Biagi G., Borghini A., Massarelli A., Ciampi O., Bianucci A.M. Synthesis, biological assays and QSAR studies of N-(9-benzyl-2-phenyl-8-azapurin-6-yl)-amides as ligands for A1 adenosine receptors. Bioorg. Med. Chem. 2009, 17:1817-1830.
    • (2009) Bioorg. Med. Chem. , vol.17 , pp. 1817-1830
    • Giorgi, I.1    Leonardi, M.2    Pietra, D.3    Biagi, G.4    Borghini, A.5    Massarelli, A.6    Ciampi, O.7    Bianucci, A.M.8
  • 13
    • 33748577206 scopus 로고    scopus 로고
    • Integrated testing strategies for use in the EU REACH system
    • Grindon C., Combes R., Cronin M.T.D., Roberts D., Garrod J.F. Integrated testing strategies for use in the EU REACH system. ATLA 2006, 34:407-427.
    • (2006) ATLA , vol.34 , pp. 407-427
    • Grindon, C.1    Combes, R.2    Cronin, M.T.D.3    Roberts, D.4    Garrod, J.F.5
  • 14
    • 57349096415 scopus 로고    scopus 로고
    • Integrated decision-tree testing strategies for developmental and reproductive toxicity with respect to the requirements of the EU REACH legislation
    • Grindon C., Combes R., Cronin M.T.D., Roberts D., Garrod J.F. Integrated decision-tree testing strategies for developmental and reproductive toxicity with respect to the requirements of the EU REACH legislation. ATLA 2008, 36:65-80.
    • (2008) ATLA , vol.36 , pp. 65-80
    • Grindon, C.1    Combes, R.2    Cronin, M.T.D.3    Roberts, D.4    Garrod, J.F.5
  • 15
    • 0028605304 scopus 로고
    • Comparison of dexamethasone-induced embryotoxicity in vitro in mouse and rat embryos
    • Hansen D.K., Grafton T.F. Comparison of dexamethasone-induced embryotoxicity in vitro in mouse and rat embryos. Teratog. Carcinog. Mutag. 1994, 14:281-289.
    • (1994) Teratog. Carcinog. Mutag. , vol.14 , pp. 281-289
    • Hansen, D.K.1    Grafton, T.F.2
  • 17
    • 0343942487 scopus 로고
    • Indomethacin: a new non-steroid anti-inflammatory agent
    • Hart F., Boardman P. Indomethacin: a new non-steroid anti-inflammatory agent. Brit. Med. J. 1963, 5363:965-970.
    • (1963) Brit. Med. J. , vol.5363 , pp. 965-970
    • Hart, F.1    Boardman, P.2
  • 19
    • 0029136617 scopus 로고
    • The developmental toxicity of indomethacin and sulindac
    • Lione A., Scialli A.R. The developmental toxicity of indomethacin and sulindac. Reprod. Toxicol. 1995, 9:7-20.
    • (1995) Reprod. Toxicol. , vol.9 , pp. 7-20
    • Lione, A.1    Scialli, A.R.2
  • 20
    • 34249949155 scopus 로고    scopus 로고
    • QSAR study of selective ligands for the thyroid hormone receptor Beta
    • Liu H., Gramatica P. QSAR study of selective ligands for the thyroid hormone receptor Beta. Bioorg. Med. Chem. 2007, 15:5251-5261.
    • (2007) Bioorg. Med. Chem. , vol.15 , pp. 5251-5261
    • Liu, H.1    Gramatica, P.2
  • 21
    • 0035100227 scopus 로고    scopus 로고
    • Acetaldehyde in vitro exposure and apoptosis: a possible mechanism of teratogenesis
    • Menegola E., Broccia M.L., Di Renzo F., Giavini E. Acetaldehyde in vitro exposure and apoptosis: a possible mechanism of teratogenesis. Alcohol 2001, 23:35-39.
    • (2001) Alcohol , vol.23 , pp. 35-39
    • Menegola, E.1    Broccia, M.L.2    Di Renzo, F.3    Giavini, E.4
  • 22
    • 0017333444 scopus 로고
    • Comparison of the effects of retinol and retinoic acid on postimplantation rat embryos
    • Morris G.M., Steele C.E. Comparison of the effects of retinol and retinoic acid on postimplantation rat embryos. Teratology 1976, 15:109-120.
    • (1976) Teratology , vol.15 , pp. 109-120
    • Morris, G.M.1    Steele, C.E.2
  • 23
    • 0029930058 scopus 로고    scopus 로고
    • The stem-cell test: an in vitro assay for teratogenic potential. Results of a blind trial with 25 compounds
    • Newall D.R., Beedles K.E. The stem-cell test: an in vitro assay for teratogenic potential. Results of a blind trial with 25 compounds. Toxicol. In Vitro 1996, 10:229-240.
    • (1996) Toxicol. In Vitro , vol.10 , pp. 229-240
    • Newall, D.R.1    Beedles, K.E.2
  • 24
    • 75549085331 scopus 로고    scopus 로고
    • NTP-CERHR Expert Panel report on di(2-ethylhexyl) phthalate. October, NTP-CERHR-DEHP-00. Available from: .
    • NTP-CERHR Expert Panel report on di(2-ethylhexyl) phthalate. October, 2000. NTP-CERHR-DEHP-00. Available from: . http://cerhr.niehs.nih.gov/chemicals/dehp/DEHP-final.pdf.
    • (2000)
  • 25
    • 75549089387 scopus 로고    scopus 로고
    • OECD, Guideline for testing of Chemicals. 414 Updated. Prenatal developmental toxicity study.
    • OECD, 2000. Guideline for testing of Chemicals. 414 Updated. Prenatal developmental toxicity study.
    • (2000)
  • 26
    • 66149151398 scopus 로고    scopus 로고
    • Maximum-likelihood estimation of predictive uncertainty in probabilistic QSAR modeling
    • Pery A.R.R., Henegar A., Mombelli E. Maximum-likelihood estimation of predictive uncertainty in probabilistic QSAR modeling. QSAR Comb. Sci. 2009, 28:338-344.
    • (2009) QSAR Comb. Sci. , vol.28 , pp. 338-344
    • Pery, A.R.R.1    Henegar, A.2    Mombelli, E.3
  • 27
    • 8744293605 scopus 로고    scopus 로고
    • Validation of the post-implantation rat whole-embryo culture test in the international ECVAM validation study on three in vitro embryotoxicity tests
    • Piersma A.H., Grenschow E., Verhoef A., Spanjersberg M.Q.I., Brown N.A., Brady M., Burns A., Clemann N., Seiler A., Spielmann H. Validation of the post-implantation rat whole-embryo culture test in the international ECVAM validation study on three in vitro embryotoxicity tests. ATLA 2004, 32:275-307.
    • (2004) ATLA , vol.32 , pp. 275-307
    • Piersma, A.H.1    Grenschow, E.2    Verhoef, A.3    Spanjersberg, M.Q.I.4    Brown, N.A.5    Brady, M.6    Burns, A.7    Clemann, N.8    Seiler, A.9    Spielmann, H.10
  • 28
    • 0024311320 scopus 로고
    • Limb bud cell culture for in vitro teratogen screening: Validation of an improved assessment method using 51 compounds
    • Renault J.-Y., Meicion C., Cordier A. Limb bud cell culture for in vitro teratogen screening: Validation of an improved assessment method using 51 compounds. Teratog. Carcinog. Mutag. 1989, 9:83-96.
    • (1989) Teratog. Carcinog. Mutag. , vol.9 , pp. 83-96
    • Renault, J.-Y.1    Meicion, C.2    Cordier, A.3
  • 29
    • 0036690342 scopus 로고    scopus 로고
    • Comparison of embryotoxicity of ESBO and phthalate esters using an in vitro battery system
    • Rhee G.S., Kim S.H., Kim S.S., Sohn K.H., Kwack S.J., Kim B.H., Park K.L. Comparison of embryotoxicity of ESBO and phthalate esters using an in vitro battery system. Toxicol. In Vitro 2002, 16:443-448.
    • (2002) Toxicol. In Vitro , vol.16 , pp. 443-448
    • Rhee, G.S.1    Kim, S.H.2    Kim, S.S.3    Sohn, K.H.4    Kwack, S.J.5    Kim, B.H.6    Park, K.L.7
  • 30
    • 0031726004 scopus 로고    scopus 로고
    • Model predicting the teratogenic potential of retinyl palmitate, using a combined in vivo/in vitro approach
    • Ritchie H.E., Webster W.S., Eckhoff C., Oakes D.J. Model predicting the teratogenic potential of retinyl palmitate, using a combined in vivo/in vitro approach. Teratology 1998, 58:113-123.
    • (1998) Teratology , vol.58 , pp. 113-123
    • Ritchie, H.E.1    Webster, W.S.2    Eckhoff, C.3    Oakes, D.J.4
  • 31
    • 0030917962 scopus 로고    scopus 로고
    • The embryonic stem cell test, an in vitro embryotoxicity test using two permanent cell lines: 3T3 fibroblasts and embryonic stem cells
    • Spielmann H., Pohl I., Döring B., Liebsch M., Moldenhauer F. The embryonic stem cell test, an in vitro embryotoxicity test using two permanent cell lines: 3T3 fibroblasts and embryonic stem cells. In Vitro Toxicol. 1997, 10(1):119-127.
    • (1997) In Vitro Toxicol. , vol.10 , Issue.1 , pp. 119-127
    • Spielmann, H.1    Pohl, I.2    Döring, B.3    Liebsch, M.4    Moldenhauer, F.5
  • 33
    • 0004315104 scopus 로고    scopus 로고
    • Handbook of Molecular Descriptors. Methods and Principles in Medicinal Chemistry, Wiley-VCH Verlag, Germany.
    • Todeschini, R., Consonni, V., 2000. In: Mannhold, R., Kubinyi, H., Timmerman, H. (Eds.), Handbook of Molecular Descriptors. Methods and Principles in Medicinal Chemistry, vol. 11. Wiley-VCH Verlag, Germany.
    • (2000) , vol.11
    • Todeschini, R.1    Consonni, V.2    Mannhold, R.3    Kubinyi, H.4    Timmerman, H.5
  • 34
    • 45749146722 scopus 로고    scopus 로고
    • Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F
    • Wang S.W., Tang H., Golbraikh A., Tropsha A. Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F. J. Chem. Inf. Model. 2008, 48:997-1013.
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 997-1013
    • Wang, S.W.1    Tang, H.2    Golbraikh, A.3    Tropsha, A.4
  • 35
    • 75549084554 scopus 로고    scopus 로고
    • WHO Regional Publications, European Series, second ed., Air quality guideline for Europe. No
    • WHO Regional Publications, European Series, second ed., 2000. Air quality guideline for Europe. No. 91, 273 p.
    • (2000) , vol.91 , pp. 273


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