메뉴 건너뛰기




Volumn 76, Issue 7, 2009, Pages 878-884

A multivariate chemical map of industrial chemicals - Assessment of various protocols for identification of chemicals of potential concern

Author keywords

Hazard identification; Molecular similarities; Non testing methods; Persistent organic pollutants; Read across; Risk assessment

Indexed keywords

BIOCHEMISTRY; CHEMICAL ANALYSIS; INDICATORS (CHEMICAL); INDUSTRIAL CHEMICALS; MICROCOMPUTERS; MULTIVARIANT ANALYSIS; ORGANIC CHEMICALS; PRINCIPAL COMPONENT ANALYSIS; RISK ASSESSMENT; TESTING;

EID: 67651112030     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2009.05.011     Document Type: Article
Times cited : (14)

References (30)
  • 1
    • 33749058132 scopus 로고    scopus 로고
    • Chemical characterization of brominated flame retardants and identification of structurally representative compounds
    • Andersson P.L., Öberg K., and Örn U. Chemical characterization of brominated flame retardants and identification of structurally representative compounds. Environ. Toxicol. Chem. 25 (2006) 1275-1282
    • (2006) Environ. Toxicol. Chem. , vol.25 , pp. 1275-1282
    • Andersson, P.L.1    Öberg, K.2    Örn, U.3
  • 3
    • 48249087617 scopus 로고    scopus 로고
    • Screening chemicals for the potential to be persistent organic pollutants: a case study of Arctic contaminants
    • Brown T.N., and Wania F. Screening chemicals for the potential to be persistent organic pollutants: a case study of Arctic contaminants. Environ. Sci. Technol. 42 (2008) 5202-5209
    • (2008) Environ. Sci. Technol. , vol.42 , pp. 5202-5209
    • Brown, T.N.1    Wania, F.2
  • 4
    • 0038176262 scopus 로고    scopus 로고
    • QSARs for prioritizing PBT substances to promote pollution prevention
    • Carlsen L., and Walker J.D. QSARs for prioritizing PBT substances to promote pollution prevention. QSAR Comb. Sci. 22 (2003) 49-57
    • (2003) QSAR Comb. Sci. , vol.22 , pp. 49-57
    • Carlsen, L.1    Walker, J.D.2
  • 5
    • 67651103564 scopus 로고    scopus 로고
    • ChemFinder Pro 9.0, 2005. ChemOffice Pro CambridgeSoft. .
    • ChemFinder Pro 9.0, 2005. ChemOffice Pro CambridgeSoft. .
  • 6
    • 67651107853 scopus 로고    scopus 로고
    • Cronin, M.T.D., Livingstone, D.J., 2004. Predicting chemical toxicity and fate. In:Quantum Chemical Descriptors in Structure-Activity-Relationships - Calculations, Interpretation, and Comparison of Methods. CRC Press: Gerrit Schuurmann (Chapter 6).
    • Cronin, M.T.D., Livingstone, D.J., 2004. Predicting chemical toxicity and fate. In:Quantum Chemical Descriptors in Structure-Activity-Relationships - Calculations, Interpretation, and Comparison of Methods. CRC Press: Gerrit Schuurmann (Chapter 6).
  • 7
    • 67651096747 scopus 로고    scopus 로고
    • ECB, 2006. European Chemical Substances Information System (ESIS); European Chemical Bureau, European Commission Ispra, Italy.
    • ECB, 2006. European Chemical Substances Information System (ESIS); European Chemical Bureau, European Commission Ispra, Italy.
  • 10
    • 49149147973 scopus 로고
    • Iterative partial equalization of orbital electronegativity - a rapid access to atomic charges
    • Gasteiger J., and Marsili M. Iterative partial equalization of orbital electronegativity - a rapid access to atomic charges. Tetrahedron 36 (1980) 3219-3228
    • (1980) Tetrahedron , vol.36 , pp. 3219-3228
    • Gasteiger, J.1    Marsili, M.2
  • 11
    • 34247259623 scopus 로고    scopus 로고
    • Screening and ranking of POPs for global half-life: QSAR approaches for prioritization based on molecular structure
    • Gramatica P., and Papa E. Screening and ranking of POPs for global half-life: QSAR approaches for prioritization based on molecular structure. Environ. Sci. Technol. 41 (2007) 2833-2839
    • (2007) Environ. Sci. Technol. , vol.41 , pp. 2833-2839
    • Gramatica, P.1    Papa, E.2
  • 12
    • 0035038741 scopus 로고    scopus 로고
    • QSAR approach to POPs screening for atmospheric persistence
    • Gramatica P., Consolaro F., and Pozzi S. QSAR approach to POPs screening for atmospheric persistence. Chemosphere 43 (2001) 655-664
    • (2001) Chemosphere , vol.43 , pp. 655-664
    • Gramatica, P.1    Consolaro, F.2    Pozzi, S.3
  • 13
    • 0037571112 scopus 로고    scopus 로고
    • MMFF94x
    • (520-552, 553-586, 587-615, 616-641)
    • Halgren T.A. MMFF94x. J. Comput. Chem. 17 (1996) 490-512 (520-552, 553-586, 587-615, 616-641)
    • (1996) J. Comput. Chem. , vol.17 , pp. 490-512
    • Halgren, T.A.1
  • 14
    • 0001242234 scopus 로고    scopus 로고
    • MMFF94x
    • Halgren T.A. MMFF94x. J. Comput. Chem. 20 720-729 (1999) 730-748
    • (1999) J. Comput. Chem. , vol.20 , Issue.720-729 , pp. 730-748
    • Halgren, T.A.1
  • 16
    • 7044247481 scopus 로고    scopus 로고
    • An overview of OSPAR priority compounds and selection of a representative training set
    • Knekta E., Andersson P., Johansson M., and Tysklind M. An overview of OSPAR priority compounds and selection of a representative training set. Chemosphere 57 (2004) 1495-1503
    • (2004) Chemosphere , vol.57 , pp. 1495-1503
    • Knekta, E.1    Andersson, P.2    Johansson, M.3    Tysklind, M.4
  • 17
    • 23844513422 scopus 로고    scopus 로고
    • Expanding the ChemGPS chemical space with natural products
    • Larsson J., Gottfries J., Bohlin L., and Backlund A. Expanding the ChemGPS chemical space with natural products. J. Nat. Prod. 68 (2005) 985-991
    • (2005) J. Nat. Prod. , vol.68 , pp. 985-991
    • Larsson, J.1    Gottfries, J.2    Bohlin, L.3    Backlund, A.4
  • 18
    • 18244367106 scopus 로고    scopus 로고
    • POPs: A QSAR system for developing categories for persistent, bioaccumulative and toxic chemicals and their metabolites
    • Mekenyan O.G., Dimitrov S.D., Pavlov T.S., and Veith G.D. POPs: A QSAR system for developing categories for persistent, bioaccumulative and toxic chemicals and their metabolites. SAR and QSAR Environ. Res. 16 (2005) 103-133
    • (2005) SAR and QSAR Environ. Res. , vol.16 , pp. 103-133
    • Mekenyan, O.G.1    Dimitrov, S.D.2    Pavlov, T.S.3    Veith, G.D.4
  • 19
    • 67651090635 scopus 로고    scopus 로고
    • Moe 2006.08, 2008. Molecular Operating Environment (MOE) Chemical Computing Group, Quebec, Canada.
    • Moe 2006.08, 2008. Molecular Operating Environment (MOE) Chemical Computing Group, Quebec, Canada.
  • 20
    • 33845326143 scopus 로고    scopus 로고
    • Are there other persistent organic pollutants? A challenge for environmental Chemists
    • Muir D.C.G., and Howard P.H. Are there other persistent organic pollutants? A challenge for environmental Chemists. Environ. Sci. Technol. 40 (2006) 7157-7166
    • (2006) Environ. Sci. Technol. , vol.40 , pp. 7157-7166
    • Muir, D.C.G.1    Howard, P.H.2
  • 21
    • 33746927157 scopus 로고    scopus 로고
    • Virtual screening for environmental pollutants: Structure-activity relationships applied to a database of industrial chemicals
    • Öberg T. Virtual screening for environmental pollutants: Structure-activity relationships applied to a database of industrial chemicals. Environ. Toxicol. Chem. 25 (2006) 1178-1183
    • (2006) Environ. Toxicol. Chem. , vol.25 , pp. 1178-1183
    • Öberg, T.1
  • 22
    • 0042202919 scopus 로고    scopus 로고
    • Chemography: The art of navigating in chemical space
    • Oprea T.I., and Gottfries J. Chemography: The art of navigating in chemical space. J. Comb. Chem. 3 (2001) 157-166
    • (2001) J. Comb. Chem. , vol.3 , pp. 157-166
    • Oprea, T.I.1    Gottfries, J.2
  • 23
    • 67651120716 scopus 로고    scopus 로고
    • OSPAR Commission, 2002. OSPAR List of Substances of Possible Concern. OSPAR Secritariate, New Court, 48 Carey Street, London WC2A 2JQ, UK Ref. no. 2002-17, See also .
    • OSPAR Commission, 2002. OSPAR List of Substances of Possible Concern. OSPAR Secritariate, New Court, 48 Carey Street, London WC2A 2JQ, UK Ref. no. 2002-17, See also .
  • 24
    • 67651114707 scopus 로고    scopus 로고
    • Reach, 2007. 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. Official Journal of the European Communities L163/3.
    • Reach, 2007. 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. Official Journal of the European Communities L163/3.
  • 25
    • 0012394189 scopus 로고    scopus 로고
    • American Chemical Society. Chemical Abstract Service
    • SciFinder, 2006. SciFinder Scholar. American Chemical Society. Chemical Abstract Service.
    • (2006) SciFinder Scholar
    • SciFinder1
  • 26
    • 67651096746 scopus 로고    scopus 로고
    • Simca P+11, 2008. Umetrics AB, Umeå, Sweden.
    • Simca P+11, 2008. Umetrics AB, Umeå, Sweden.
  • 27
    • 0346504195 scopus 로고    scopus 로고
    • Regulatory application of SAR/QSAR for priority setting of endocrine disruptors: a perspective
    • Tong W.D., Fang H., Hong H.X., Xie Q., Perkins R., Anson J., and Sheehan D.M. Regulatory application of SAR/QSAR for priority setting of endocrine disruptors: a perspective. Pure Appl. Chem. 75 (2003) 2375-2388
    • (2003) Pure Appl. Chem. , vol.75 , pp. 2375-2388
    • Tong, W.D.1    Fang, H.2    Hong, H.X.3    Xie, Q.4    Perkins, R.5    Anson, J.6    Sheehan, D.M.7
  • 29
    • 67651086204 scopus 로고    scopus 로고
    • US.EPA, 2008. Exposure Assessment Tools and Models, Estimation Program Interface (EPI) Suite. US Environmental Protection Agency, Exposure Assessment Branch: Washington DC.
    • US.EPA, 2008. Exposure Assessment Tools and Models, Estimation Program Interface (EPI) Suite. US Environmental Protection Agency, Exposure Assessment Branch: Washington DC.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.