메뉴 건너뛰기




Volumn 80, Issue , 2012, Pages 308-313

Predicting multiple ecotoxicological profiles in agrochemical fungicides: A multi-species chemoinformatic approach

Author keywords

Agrochemical fungicides; Ecotoxicological profiles; Linear discriminant analysis; QSTR; Quantitative contributions; Substructural alerts

Indexed keywords

FUNGICIDE;

EID: 84860538184     PISSN: 01476513     EISSN: 10902414     Source Type: Journal    
DOI: 10.1016/j.ecoenv.2012.03.018     Document Type: Article
Times cited : (68)

References (45)
  • 1
    • 84860513515 scopus 로고
    • Cambridge, MA, USA, CambridgeSoft-Corporation
    • CambridgeSoft-Corporation ChemDraw Ultra, v8.0 1985-2003, Cambridge, MA, USA.
    • (1985) ChemDraw Ultra, v8.0
  • 2
    • 37349012632 scopus 로고    scopus 로고
    • Detailed estimation of bioinformatics prediction reliability through the Fragmented Prediction Performance Plots
    • Carugo O. Detailed estimation of bioinformatics prediction reliability through the Fragmented Prediction Performance Plots. BMC Bioinformatics 2007, 8:380.
    • (2007) BMC Bioinformatics , vol.8 , pp. 380
    • Carugo, O.1
  • 4
    • 29144527943 scopus 로고
    • US Environmental Protection Agency
    • EPA
    • EPA. 1970-2011. US Environmental Protection Agency, http://www.epa.gov/.
    • (1970)
  • 6
    • 0000068058 scopus 로고    scopus 로고
    • Spectral moments of the edge adjacency matrix in molecular graphs. 1. Definition and applications for the prediction of physical properties of alkanes
    • Estrada E. Spectral moments of the edge adjacency matrix in molecular graphs. 1. Definition and applications for the prediction of physical properties of alkanes. J. Chem. Inf. Comput. Sci 1996, 36:844-849.
    • (1996) J. Chem. Inf. Comput. Sci , vol.36 , pp. 844-849
    • Estrada, E.1
  • 7
    • 0000125522 scopus 로고    scopus 로고
    • Spectral moments of the edge adjacency matrix in molecular graphs. 2. Molecules containing heteroatoms and QSAR applications
    • Estrada E. Spectral moments of the edge adjacency matrix in molecular graphs. 2. Molecules containing heteroatoms and QSAR applications. J. Chem. Inf. Comput. Sci. 1997, 37:320-328.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 320-328
    • Estrada, E.1
  • 8
    • 0002519128 scopus 로고    scopus 로고
    • Spectral moments of the edge adjacency matrix in molecular graphs. 3. Molecules containing cycles
    • Estrada E. Spectral moments of the edge adjacency matrix in molecular graphs. 3. Molecules containing cycles. J. Chem. Inf. Comput. Sci. 1998, 38:23-27.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 23-27
    • Estrada, E.1
  • 9
    • 0037262940 scopus 로고    scopus 로고
    • What are the limits of applicability for graph theoretic descriptors in QSPR/QSAR? Modeling dipole moments of aromatic compounds with TOPS-MODE descriptors
    • Estrada E., Gonzalez H. What are the limits of applicability for graph theoretic descriptors in QSPR/QSAR? Modeling dipole moments of aromatic compounds with TOPS-MODE descriptors. J. Chem. Inf. Comput. Sci 2003, 43:75-84.
    • (2003) J. Chem. Inf. Comput. Sci , vol.43 , pp. 75-84
    • Estrada, E.1    Gonzalez, H.2
  • 10
    • 84860503245 scopus 로고    scopus 로고
    • MODESLAB, v1.5. Santiago de Compostela.
    • Estrada, E., Gutiérrez, Y., 2002-2004. MODESLAB, v1.5. Santiago de Compostela.
    • (2002)
    • Estrada, E.1    Gutiérrez, Y.2
  • 11
    • 0033730007 scopus 로고    scopus 로고
    • In silico studies for the rational discovery of anticonvulsant compounds
    • Estrada E., Peña A. In silico studies for the rational discovery of anticonvulsant compounds. Bioorg. Med. Chem. 2000, 8:2755-2770.
    • (2000) Bioorg. Med. Chem. , vol.8 , pp. 2755-2770
    • Estrada, E.1    Peña, A.2
  • 12
    • 3543075102 scopus 로고    scopus 로고
    • Creating molecular diversity from antioxidants in Brazilian propolis. Combination of TOPS-MODE QSAR and virtual structure generation
    • Estrada E., Quincoces J.A., Patlewicz G. Creating molecular diversity from antioxidants in Brazilian propolis. Combination of TOPS-MODE QSAR and virtual structure generation. Mol. Divers. 2004, 8:21-33.
    • (2004) Mol. Divers. , vol.8 , pp. 21-33
    • Estrada, E.1    Quincoces, J.A.2    Patlewicz, G.3
  • 14
    • 80051566363 scopus 로고    scopus 로고
    • First computational chemistry multi-target model for anti-Alzheimer, anti-parasitic, anti-fungi, and anti-bacterial activity of GSK-3 inhibitors in vitro, in vivo, and in different cellular lines
    • Garcia I., Fall Y., Gomez G., Gonzalez-Diaz H. First computational chemistry multi-target model for anti-Alzheimer, anti-parasitic, anti-fungi, and anti-bacterial activity of GSK-3 inhibitors in vitro, in vivo, and in different cellular lines. Mol. Divers. 2011, 15:561-567.
    • (2011) Mol. Divers. , vol.15 , pp. 561-567
    • Garcia, I.1    Fall, Y.2    Gomez, G.3    Gonzalez-Diaz, H.4
  • 15
    • 33746075173 scopus 로고    scopus 로고
    • Unify QSAR approach to antimicrobials. Part 1: predicting antifungal activity against different species
    • Gonzalez-Diaz H., Prado-Prado F.J., Santana L., Uriarte E. Unify QSAR approach to antimicrobials. Part 1: predicting antifungal activity against different species. Bioorg. Med. Chem. 2006, 14:5973-5980.
    • (2006) Bioorg. Med. Chem. , vol.14 , pp. 5973-5980
    • Gonzalez-Diaz, H.1    Prado-Prado, F.J.2    Santana, L.3    Uriarte, E.4
  • 16
    • 76849083371 scopus 로고    scopus 로고
    • Direct and indirect effects of the fungicide azoxystrobin in outdoor brackish water microcosms
    • Gustafsson K., Blidberg E., Elfgren I.K., Hellstrom A., Kylin H., Gorokhova E. Direct and indirect effects of the fungicide azoxystrobin in outdoor brackish water microcosms. Ecotoxicology 2010, 19:431-444.
    • (2010) Ecotoxicology , vol.19 , pp. 431-444
    • Gustafsson, K.1    Blidberg, E.2    Elfgren, I.K.3    Hellstrom, A.4    Kylin, H.5    Gorokhova, E.6
  • 18
    • 67649171105 scopus 로고    scopus 로고
    • Chronic toxicity of five structurally diverse demethylase-inhibiting fungicides to the crustacean Daphnia magna: a comparative assessment
    • Hassold E., Backhaus T. Chronic toxicity of five structurally diverse demethylase-inhibiting fungicides to the crustacean Daphnia magna: a comparative assessment. Environ. Toxicol. Chem. 2009, 28:1218-1226.
    • (2009) Environ. Toxicol. Chem. , vol.28 , pp. 1218-1226
    • Hassold, E.1    Backhaus, T.2
  • 19
    • 77953579952 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach
    • Helguera A.M., Perez-Machado G., Cordeiro M.N.D.S., Combes R.D. Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach. SAR QSAR Environ. Res. 2010, 21:277-304.
    • (2010) SAR QSAR Environ. Res. , vol.21 , pp. 277-304
    • Helguera, A.M.1    Perez-Machado, G.2    Cordeiro, M.N.D.S.3    Combes, R.D.4
  • 20
    • 0344945643 scopus 로고    scopus 로고
    • Modeling ingestion as an exposure route for organic chemicals in earthworms (Oligochaeta)
    • Jager T. Modeling ingestion as an exposure route for organic chemicals in earthworms (Oligochaeta). Ecotoxicol. Environ. Saf. 2004, 57:30-38.
    • (2004) Ecotoxicol. Environ. Saf. , vol.57 , pp. 30-38
    • Jager, T.1
  • 21
    • 0037309223 scopus 로고    scopus 로고
    • Mode of action and pesticidal activity of the natural product dunnione and of some analogues
    • Khambay B.P., Batty D., Jewess P.J., Bateman G.L., Hollomon D.W. Mode of action and pesticidal activity of the natural product dunnione and of some analogues. Pest Manag. Sci. 2003, 59:174-182.
    • (2003) Pest Manag. Sci. , vol.59 , pp. 174-182
    • Khambay, B.P.1    Batty, D.2    Jewess, P.J.3    Bateman, G.L.4    Hollomon, D.W.5
  • 23
    • 72249097986 scopus 로고    scopus 로고
    • Design, synthesis and biological activities of new strobilurin derivatives containing substituted pyrazoles
    • Li M., Liu C.L., Li L., Yang H., Li Z.N., Zhang H., Li Z.M. Design, synthesis and biological activities of new strobilurin derivatives containing substituted pyrazoles. Pest Manag. Sci. 2009, 66:107-112.
    • (2009) Pest Manag. Sci. , vol.66 , pp. 107-112
    • Li, M.1    Liu, C.L.2    Li, L.3    Yang, H.4    Li, Z.N.5    Zhang, H.6    Li, Z.M.7
  • 25
    • 0025626173 scopus 로고
    • Indicators for monitoring biodiversity: a hierarchical approach
    • Noss R.F. Indicators for monitoring biodiversity: a hierarchical approach. Conserv. Biol. 1990, 4:355-364.
    • (1990) Conserv. Biol. , vol.4 , pp. 355-364
    • Noss, R.F.1
  • 26
    • 63949083567 scopus 로고    scopus 로고
    • Toxicity of soybean rust fungicides to freshwater algae and Daphnia magna
    • Ochoa-Acuna H.G., Bialkowski W., Yale G., Hahn L. Toxicity of soybean rust fungicides to freshwater algae and Daphnia magna. Ecotoxicology 2009, 18:440-446.
    • (2009) Ecotoxicology , vol.18 , pp. 440-446
    • Ochoa-Acuna, H.G.1    Bialkowski, W.2    Yale, G.3    Hahn, L.4
  • 29
    • 58649114072 scopus 로고    scopus 로고
    • Toxicity of the pharmaceutical clotrimazole to marine microalgal communities
    • Porsbring T., Blanck H., Tjellstrom H., Backhaus T. Toxicity of the pharmaceutical clotrimazole to marine microalgal communities. Aquat. Toxicol. 2009, 91:203-211.
    • (2009) Aquat. Toxicol. , vol.91 , pp. 203-211
    • Porsbring, T.1    Blanck, H.2    Tjellstrom, H.3    Backhaus, T.4
  • 30
    • 77649235082 scopus 로고    scopus 로고
    • Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species
    • Prado-Prado F.J., Garcia-Mera X., Gonzalez-Diaz H. Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species. Bioorg. Med. Chem 2010, 18:2225-2231.
    • (2010) Bioorg. Med. Chem , vol.18 , pp. 2225-2231
    • Prado-Prado, F.J.1    Garcia-Mera, X.2    Gonzalez-Diaz, H.3
  • 31
    • 70349766733 scopus 로고    scopus 로고
    • Multi-target spectral moments for QSAR and Complex Networks study of antibacterial drugs
    • Prado-Prado F.J., Uriarte E., Borges F., Gonzalez-Diaz H. Multi-target spectral moments for QSAR and Complex Networks study of antibacterial drugs. Eur. J. Med. Chem. 2009, 44:4516-4521.
    • (2009) Eur. J. Med. Chem. , vol.44 , pp. 4516-4521
    • Prado-Prado, F.J.1    Uriarte, E.2    Borges, F.3    Gonzalez-Diaz, H.4
  • 32
    • 44449088493 scopus 로고    scopus 로고
    • Unified QSAR approach to antimicrobials. Part 3: first multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds
    • Prado-Prado F.J., Gonzalez-Diaz H., de la Vega O.M., Ubeira F.M., Chou K.C. Unified QSAR approach to antimicrobials. Part 3: first multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds. Bioorg. Med. Chem. 2008, 16:5871-5880.
    • (2008) Bioorg. Med. Chem. , vol.16 , pp. 5871-5880
    • Prado-Prado, F.J.1    Gonzalez-Diaz, H.2    de la Vega, O.M.3    Ubeira, F.M.4    Chou, K.C.5
  • 33
    • 67349139616 scopus 로고    scopus 로고
    • Evaluation of the effects and mechanisms of action of flutriafol, a triazole fungicide, on striatal dopamine release by using in vivo microdialysis in freely moving rats
    • Santana M.B., Rodrigues K.J., Duran R., Alfonso M., Vidal L., Campos F., De Oliveira I.M., Faro L.R. Evaluation of the effects and mechanisms of action of flutriafol, a triazole fungicide, on striatal dopamine release by using in vivo microdialysis in freely moving rats. Ecotoxicol. Environ. Saf. 2009, 72:1565-1571.
    • (2009) Ecotoxicol. Environ. Saf. , vol.72 , pp. 1565-1571
    • Santana, M.B.1    Rodrigues, K.J.2    Duran, R.3    Alfonso, M.4    Vidal, L.5    Campos, F.6    De Oliveira, I.M.7    Faro, L.R.8
  • 34
    • 84860406739 scopus 로고    scopus 로고
    • QSTR of the toxicity of some organophosphorus compounds by using the quantum chemical and topological descriptors
    • Senior S.A., Madbouly M.D., El massry A.M. QSTR of the toxicity of some organophosphorus compounds by using the quantum chemical and topological descriptors. Chemosphere 2011, 85:7-12.
    • (2011) Chemosphere , vol.85 , pp. 7-12
    • Senior, S.A.1    Madbouly, M.D.2    El massry, A.M.3
  • 35
    • 84855215744 scopus 로고    scopus 로고
    • QSAR model toward the rational design of new agrochemical fungicides with a defined resistance risk using substructural descriptors
    • Speck-Planche A., Kleandrova V.V., Rojas-Vargas J.A. QSAR model toward the rational design of new agrochemical fungicides with a defined resistance risk using substructural descriptors. Mol. Divers. 2011, 15:901-909.
    • (2011) Mol. Divers. , vol.15 , pp. 901-909
    • Speck-Planche, A.1    Kleandrova, V.V.2    Rojas-Vargas, J.A.3
  • 36
    • 84856079520 scopus 로고    scopus 로고
    • Fragment-based approach for the in silico discovery of multi-target insecticides
    • Speck-Planche A., Kleandrova V.V., Scotti M.T. Fragment-based approach for the in silico discovery of multi-target insecticides. Chemometr. Intell. Lab. Syst. 2012, 111:39-45.
    • (2012) Chemometr. Intell. Lab. Syst. , vol.111 , pp. 39-45
    • Speck-Planche, A.1    Kleandrova, V.V.2    Scotti, M.T.3
  • 38
    • 84860500795 scopus 로고    scopus 로고
    • StatSoft, STATISTICA. Data Analysis Software System, v6.0. Tulsa.
    • StatSoft, 2001. STATISTICA. Data Analysis Software System, v6.0. Tulsa.
    • (2001)
  • 39
    • 84860535985 scopus 로고    scopus 로고
    • Talete-srl, DRAGON for Windows (Software for Molecular Descriptor Calculations), v5.3. Milano.
    • Talete-srl, 2005. DRAGON for Windows (Software for Molecular Descriptor Calculations), v5.3. Milano.
    • (2005)
  • 42
    • 66649117245 scopus 로고    scopus 로고
    • Identification of hydroxyl copper toxicity to barley (Hordeum vulgare) root elongation in solution culture
    • Wang X., Ma Y., Hua L., McLaughlin M.J. Identification of hydroxyl copper toxicity to barley (Hordeum vulgare) root elongation in solution culture. Environ. Toxicol. Chem. 2009, 28:662-667.
    • (2009) Environ. Toxicol. Chem. , vol.28 , pp. 662-667
    • Wang, X.1    Ma, Y.2    Hua, L.3    McLaughlin, M.J.4
  • 44
    • 84860529058 scopus 로고    scopus 로고
    • Compendium of Pesticide Common Names
    • Wood, A., 2010. Compendium of Pesticide Common Names. Classified List of Pesticides. http://www.alanwood.net/pesticides/class_pesticides.html.
    • (2010) Classified List of Pesticides.
    • Wood, A.1
  • 45
    • 67449107326 scopus 로고    scopus 로고
    • Potential mechanism for pentachlorophenol-induced carcinogenicity: a novel mechanism for metal-independent production of hydroxyl radicals
    • Zhu B.Z., Shan G.Q. Potential mechanism for pentachlorophenol-induced carcinogenicity: a novel mechanism for metal-independent production of hydroxyl radicals. Chem. Res. Toxicol. 2009, 22:969-977.
    • (2009) Chem. Res. Toxicol. , vol.22 , pp. 969-977
    • Zhu, B.Z.1    Shan, G.Q.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.