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Volumn 7, Issue 1-4, 1997, Pages 173-193

30-Modelling and Prediction by WHIM Descriptors. Part 8. Toxicity and Physico-chemical Properties of Environmental Priority Chemicals by 2D-TI and 3D-WHIM Descriptors

Author keywords

3D QSAR; hydrophilicity index; Topological descriptors; variable selection; water quality objectives (WQO); WHIM descriptors

Indexed keywords

ALKYLATION; TOXICITY;

EID: 0031309190     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629369708039130     Document Type: Article
Times cited : (45)

References (28)
  • 1
    • 0040914011 scopus 로고
    • ρ σ π analysis: A method for the correlation of biological activity and chemical structure
    • Hansch, C., and Fujita, T., 1964. ρ σ π analysis: A method for the correlation of biological activity and chemical structure. J. Amer. Chem. Soc., 86: 1616–1626.
    • (1964) J. Amer. Chem. Soc. , vol.86 , pp. 1616-1626
    • Hansch, C.1    Fujita, T.2
  • 2
    • 84962452116 scopus 로고
    • The principles of congenericity, a frequently overlooked prerequisite in quantitative structure-activity relationships studies
    • Tichy M., (ed), London, UK: Elsevier,. Edited by
    • Rekker, R. F., 1985. “The principles of congenericity, a frequently overlooked prerequisite in quantitative structure-activity relationships studies.”. In QSAR in toxicology and xenobiochemistry, Edited by: Tichy, M., 3–18. London, UK: Elsevier.
    • (1985) QSAR in toxicology and xenobiochemistry , pp. 3-18
    • Rekker, R.F.1
  • 5
    • 0004137090 scopus 로고
    • Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology
    • Karcher W., Devillers J., (eds), Dordrecht, The Netherlands: Kluwer Academic Publ.,. Edited by
    • Sabljic, A., 1990. “Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology”. In Topological indices and environmental chemistry., Edited by: Karcher, W., and Devillers, J., 61–82. Dordrecht, The Netherlands: Kluwer Academic Publ.
    • (1990) Topological indices and environmental chemistry. , pp. 61-82
    • Sabljic, A.1
  • 6
    • 0004137090 scopus 로고
    • Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology
    • Karcher W., Devillers J., (eds), Dordrecht, The Netherlands: Kluwer Academic Publ.,. Edited by
    • Basak, S. C., 1990. “Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology”. In A nonempirical approach to predicting molecular properties using graph-theoretic invariants., Edited by: Karcher, W., and Devillers, J., 83–103. Dordrecht, The Netherlands: Kluwer Academic Publ.
    • (1990) A nonempirical approach to predicting molecular properties using graph-theoretic invariants. , pp. 83-103
    • Basak, S.C.1
  • 7
    • 84984376233 scopus 로고
    • New Molecular Descriptors for 2D and 3D Structures. Theory. Part I
    • Todeschini, R., Lasagni, M., and Marengo, E., 1994. New Molecular Descriptors for 2D and 3D Structures. Theory. Part I. J. Chemometrics, 8: 263–272.
    • (1994) J. Chemometrics , vol.8 , pp. 263-272
    • Todeschini, R.1    Lasagni, M.2    Marengo, E.3
  • 8
    • 0028819599 scopus 로고
    • Weighted Holistic Invariant Molecular descriptors. Part 2. Theory development and application on modelling physico-chemical properties of Poly Aromatic Hydrocarbons
    • Todeschini, R., Gramatica, P., Provenzani, R., and Marengo, E., 1995. Weighted Holistic Invariant Molecular descriptors. Part 2. Theory development and application on modelling physico-chemical properties of Poly Aromatic Hydrocarbons. Chemom. Intell. Lab. Syst., 27: 221–229.
    • (1995) Chemom. Intell. Lab. Syst. , vol.27 , pp. 221-229
    • Todeschini, R.1    Gramatica, P.2    Provenzani, R.3    Marengo, E.4
  • 9
    • 0029663950 scopus 로고    scopus 로고
    • Modelling and prediction by using WHIM descriptors in QSAR studies: Toxicity of heterogeneous chemicals on Daphnia magna. Part 3
    • Todeschini, R., Vighi, M., Provenzani, R., Finizio, A., and Gramatica, P., 1996. Modelling and prediction by using WHIM descriptors in QSAR studies: Toxicity of heterogeneous chemicals on Daphnia magna. Part 3. Chemosphere, 32: 1527–1545.
    • (1996) Chemosphere , vol.32 , pp. 1527-1545
    • Todeschini, R.1    Vighi, M.2    Provenzani, R.3    Finizio, A.4    Gramatica, P.5
  • 10
    • 0029930764 scopus 로고    scopus 로고
    • Modelling and prediction by using WHIM descriptors in QSAR studies: submitochondrial particles (SMP) as toxicity biosensors of chlorophenols. Part 4
    • Todeschini, R., Bettiol, C., Giurin, C., Gramatica, P., Miana, P., and Argese, E., 1996. Modelling and prediction by using WHIM descriptors in QSAR studies: submitochondrial particles (SMP) as toxicity biosensors of chlorophenols. Part 4. Chemosphere, 33: 71–79.
    • (1996) Chemosphere , vol.33 , pp. 71-79
    • Todeschini, R.1    Bettiol, C.2    Giurin, C.3    Gramatica, P.4    Miana, P.5    Argese, E.6
  • 11
    • 0030934104 scopus 로고    scopus 로고
    • 3D-modelling and prediction by WHIM descriptors. Part 5. Theory development and chemical meaning of WHIM descriptors
    • Todeschini, R., and Gramatica, P., 1997. 3D-modelling and prediction by WHIM descriptors. Part 5. Theory development and chemical meaning of WHIM descriptors. Quant. Struct.-Act. Relat., 16: 113–119.
    • (1997) Quant. Struct.-Act. Relat. , vol.16 , pp. 113-119
    • Todeschini, R.1    Gramatica, P.2
  • 12
    • 0030890102 scopus 로고    scopus 로고
    • 3D-modelling and prediction by WHIM descriptors. Part 6. Application of WHIM descriptors in QSAR studies
    • Todeschini, R., and Gramatica, P., 1997. 3D-modelling and prediction by WHIM descriptors. Part 6. Application of WHIM descriptors in QSAR studies. Quant. Struct.- Act. Relat., 16: 120–125.
    • (1997) Quant. Struct.- Act. Relat. , vol.16 , pp. 120-125
    • Todeschini, R.1    Gramatica, P.2
  • 13
    • 85002377847 scopus 로고
    • Genetic algorithms as a strategy for feature selection
    • Leardi, R., Boggia, R., and Terrile, M., 1992. Genetic algorithms as a strategy for feature selection. J. Chemometrics, 6: 267–281.
    • (1992) J. Chemometrics , vol.6 , pp. 267-281
    • Leardi, R.1    Boggia, R.2    Terrile, M.3
  • 14
    • 0242386929 scopus 로고    scopus 로고
    • 3D-modelling and prediction by WHIM descriptors. Part 7. Physico-chemical properties of haloaromatics: comparison between topological and WHIM descriptors
    • Chiorboli, C., Gramatica, P., Piazza, R., Pino, A., and Todeschini, R., 1997. 3D-modelling and prediction by WHIM descriptors. Part 7. Physico-chemical properties of haloaromatics: comparison between topological and WHIM descriptors. SAR QSAR- Environ. Res., 7(1–4): 133–150.
    • (1997) SAR QSAR- Environ. Res. , vol.7 , Issue.1-4 , pp. 133-150
    • Chiorboli, C.1    Gramatica, P.2    Piazza, R.3    Pino, A.4    Todeschini, R.5
  • 15
    • 85206122508 scopus 로고
    • EEC Water Quality Objectives for chemicals dangerous to aquatic environments
    • CSTE/EEC
    • 1994. EEC Water Quality Objectives for chemicals dangerous to aquatic environments. Rev. Environ. Contam. Toxicol., 137: 1–91. CSTE/EEC
    • (1994) Rev. Environ. Contam. Toxicol. , vol.137 , pp. 1-91
  • 16
    • 0022542827 scopus 로고
    • Acute lethal toxicity of hydrocarbons to two planktonic crustaceans: the key role of organismwaterpartitioning
    • Abernethy, S., Bobra, A. M., Shiu, W. Y., Wells, P. G., and Mackay, D., 1986. Acute lethal toxicity of hydrocarbons to two planktonic crustaceans: the key role of organismwaterpartitioning. Aquatic Toxicology, 8: 163–174.
    • (1986) Aquatic Toxicology , vol.8 , pp. 163-174
    • Abernethy, S.1    Bobra, A.M.2    Shiu, W.Y.3    Wells, P.G.4    Mackay, D.5
  • 18
    • 0004058001 scopus 로고
    • Farnham, UK: The British Crop Protection Council, ed
    • th edition 1340Farnham, UK: The British Crop Protection Council.
    • (1994) The pesticide manual , pp. 1340
    • Tomlin, C.1
  • 20
    • 85206122773 scopus 로고
    • Commission Directive 84/449/EEC, Annex
    • EEC
    • 1984. Commission Directive 84/449/EEC, Annex. Off. Journ. Eur. Comm.,: L251 EEC
    • (1984) Off. Journ. Eur. Comm. , pp. L251
  • 24
    • 0037862871 scopus 로고
    • Sausalito, CA, USA: Rel. 4 for Windows, Autodesk, Inc
    • 1995. HyperChem, Sausalito, CA, USA: Rel. 4 for Windows, Autodesk, Inc.
    • (1995) HyperChem
  • 26
    • 0004269754 scopus 로고
    • Tulsa, OK, USA: Rel. 5.0 for Windows, StatSoft, Inc
    • 1995. Statistica, Tulsa, OK, USA: Rel. 5.0 for Windows, StatSoft, Inc.
    • (1995) Statistica


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