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Volumn 20, Issue 5-6, 2009, Pages 453-465

Prediction of biomagnification factors for some organochlorine compounds using linear free energy relationship parameters and artificial neural networks

Author keywords

Artificial neural network; Biomagnification factor; Linear free energy relationship; Organochlorine pollutant; QSAR

Indexed keywords

CHLORINE COMPOUNDS; COMPUTATIONAL CHEMISTRY; ERRORS; FORECASTING; FREE ENERGY; MEAN SQUARE ERROR; NEURAL NETWORKS; SENSITIVITY ANALYSIS;

EID: 70649101191     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629360903278776     Document Type: Article
Times cited : (12)

References (51)
  • 1
    • 0007766314 scopus 로고
    • Effects of pesticides and related organic compounds in the sea
    • W. Ernst, Effects of pesticides and related organic compounds in the sea, Helgolauder Meeresunters 33 (1980), pp. 301-312.
    • (1980) Helgolauder Meeresunters , vol.33 , pp. 301-312
    • Ernst, W.1
  • 3
    • 0014683507 scopus 로고
    • DDT and PCB in marine animals from Swedish waters
    • S. Jensen, A.G. Johnels, M. Olsson, and G. Otterlind, DDT and PCB in marine animals from Swedish waters, Nature 224 (1969), pp. 247-250.
    • (1969) Nature , vol.224 , pp. 247-250
    • Jensen, S.1    Johnels, A.G.2    Olsson, M.3    Otterlind, G.4
  • 4
    • 85195019380 scopus 로고    scopus 로고
    • UNEP, May
    • UNEP. Stockholm Convention, May 2001, http://chm.pops.int/Portals/0/Repository/conf/UNEP-POPS-CONF-4-AppendixII.5206ab9e-ca67-42a7-afee-9d90720553c8.pdf.
    • (2001) Stockholm Convention
  • 6
    • 4444345195 scopus 로고    scopus 로고
    • Uptake of sediment-bound bioavailable polychlorobiphenyls by benthivorous carp (Cyprinus carpio)
    • C. Moermond, F. Roozen, J. Zwolsman, and A. Koelmans, Uptake of sediment-bound bioavailable polychlorobiphenyls by benthivorous carp (Cyprinus carpio), Environ. Sci. Technol. 38 (2004), pp. 4503-4509.
    • (2004) Environ. Sci. Technol. , vol.38 , pp. 4503-4509
    • Moermond, C.1    Roozen, F.2    Zwolsman, J.3    Koelmans, A.4
  • 7
    • 0033867207 scopus 로고    scopus 로고
    • Bioaccumulation of persistent organic chemicals: Mechanisms and models
    • D. Mackay and A. Fraser, Bioaccumulation of persistent organic chemicals: mechanisms and models, Environ. Pollut. 110 (2000), pp. 375-391.
    • (2000) Environ. Pollut. , vol.110 , pp. 375-391
    • Mackay, D.1    Fraser, A.2
  • 8
    • 0041894992 scopus 로고    scopus 로고
    • Selective fatty acid release from intracellular phospholipids caused by PCBs in rat renal tubular cell cultures
    • E. Sanchez, S.M. Fernandez, P. Lopez-Aparicio, M.N. Recio, and M.A. Perez-Albarsanz, Selective fatty acid release from intracellular phospholipids caused by PCBs in rat renal tubular cell cultures, Chem. Biol. Interact. 125 (2000), pp. 117-131.
    • (2000) Chem. Biol. Interact. , vol.125 , pp. 117-131
    • Sanchez, E.1    Fernandez, S.M.2    Lopez-Aparicio, P.3    Recio, M.N.4    Perez-Albarsanz, M.A.5
  • 10
    • 33947258931 scopus 로고    scopus 로고
    • Evidence for higher biomagnification factors of lower chlorinated PCBs in cultivated sea-bass
    • P. Antunes, O. Gil, and M.A. Reis-Henriques, Evidence for higher biomagnification factors of lower chlorinated PCBs in cultivated sea-bass, Sci. Total Environ. 377 (2007), pp. 36-44.
    • (2007) Sci. Total Environ. , vol.377 , pp. 36-44
    • Antunes, P.1    Gil, O.2    Reis-Henriques, M.A.3
  • 11
    • 0742272014 scopus 로고    scopus 로고
    • PCB and DDT contamination in cultivated and wild sea-bass from Ria de Aveiro
    • A.P. Gil, PCB and DDT contamination in cultivated and wild sea-bass from Ria de Aveiro, Portugal, Chemosphere 54 (2004), pp. 1503-1507.
    • (2004) Portugal, Chemosphere , vol.54 , pp. 1503-1507
    • Gil, A.P.1
  • 12
    • 0344121835 scopus 로고    scopus 로고
    • Comparison of MLR, PLS and GA-MLR in QSAR analysis
    • A.K. Saxena and P. Prathipati, Comparison of MLR, PLS and GA-MLR in QSAR analysis, SAR QSAR Environ. Res. 14 (2003), pp. 433-445.
    • (2003) SAR QSAR Environ. Res. , vol.14 , pp. 433-445
    • Saxena, A.K.1    Prathipati, P.2
  • 13
    • 33845431781 scopus 로고    scopus 로고
    • Performance of multicomponent self-organizing regression (MCSOR) in QSAR, QSPR, and multivariate calibration: Comparison with partial least-squares (PLS) and validation with large external data sets
    • K. Tuppurainen, S.P. Korhonen, and J. Ruuskanen, Performance of multicomponent self-organizing regression (MCSOR) in QSAR, QSPR, and multivariate calibration: comparison with partial least-squares (PLS) and validation with large external data sets, SAR QSAR Environ. Res 17 (2006), pp. 549-561.
    • (2006) SAR QSAR Environ. Res. , vol.17 , pp. 549-561
    • Tuppurainen, K.1    Korhonen, S.P.2    Ruuskanen, J.3
  • 14
    • 30944432548 scopus 로고    scopus 로고
    • A new strategy for using supervised artificial neural networks in QSAR
    • J. Devillers, A new strategy for using supervised artificial neural networks in QSAR, SAR QSAR Environ. Res. 16 (2005), pp. 433-442.
    • (2005) SAR QSAR Environ. Res. , vol.16 , pp. 433-442
    • Devillers, J.1
  • 15
    • 47349119143 scopus 로고    scopus 로고
    • Estimation of bioconcentration factors using molecular electro-topological state and flexibility
    • Y. Wang, Y. Li, J. Ding, Z. Jiang, and Y. Chang, Estimation of bioconcentration factors using molecular electro-topological state and flexibility, SAR QSAR Environ. Res.19(2008), pp. 375-395.
    • (2008) SAR QSAR Environ. Res. , vol.19 , pp. 375-395
    • Wang, Y.1    Li, Y.2    Ding, J.3    Jiang, Z.4    Chang, Y.5
  • 16
    • 33845429166 scopus 로고    scopus 로고
    • QSPR of the bioconcentration factors of non-ionic organic compounds in fish using extended topochemical atom (ETA) indices
    • K. Roy, I. Sanyal, and P.P. Roy, QSPR of the bioconcentration factors of non-ionic organic compounds in fish using extended topochemical atom (ETA) indices, SAR QSAR Environ. Res. 17 (2006), pp. 563-582.
    • (2006) SAR QSAR Environ. Res. , vol.17 , pp. 563-582
    • Roy, K.1    Sanyal, I.2    Roy, P.P.3
  • 18
    • 0042266807 scopus 로고    scopus 로고
    • Auantum descriptors for predictive toxicology of halogenated aliphatic hydrocarbons
    • S. Trohalaki and R. Pachter, Auantum descriptors for predictive toxicology of halogenated aliphatic hydrocarbons, SAR QSAR Environ. Res. 14 (2003), pp. 131-143.
    • (2003) SAR QSAR Environ. Res. , vol.14 , pp. 131-143
    • Trohalaki, S.1    Pachter, R.2
  • 19
    • 33847044104 scopus 로고    scopus 로고
    • Structure-based modeling in reproductive toxicology: (Q)SARs for the placental barrier
    • M. Hewitt, J.C. Madden, P.H. Rowe, and M.T.D. Cronin, Structure-based modeling in reproductive toxicology: (Q)SARs for the placental barrier, SAR QSAR Environ. Res. 18 (2007), pp. 57-76.
    • (2007) SAR QSAR Environ. Res. , vol.18 , pp. 57-76
    • Hewitt, M.1    Madden, J.C.2    Rowe, P.H.3    Cronin, M.T.D.4
  • 20
    • 18244406582 scopus 로고    scopus 로고
    • In silico prediction of receptor-mediated environmental toxic phenomena-application to endocrine disruption
    • M.A. Lill, M. Dobler, and A. Vedani, In silico prediction of receptor-mediated environmental toxic phenomena-application to endocrine disruption, SAR QSAR Environ. Res. 16 (2005), pp. 149-169.
    • (2005) SAR QSAR Environ. Res. , vol.16 , pp. 149-169
    • Lill, M.A.1    Dobler, M.2    Vedani, A.3
  • 21
    • 33745856611 scopus 로고    scopus 로고
    • Physicochemical properties/descriptors governing the solubility and partitioning of chemicals in water-solvent-gas systems. Part 1. Partitioning between Octanol and air
    • O.A. Raevsky, V.J. Grigor'ev, O.E. Raevskaja, and K.-J. Schaper, Physicochemical properties/descriptors governing the solubility and partitioning of chemicals in water-solvent-gas systems. Part 1. Partitioning between Octanol and air, SAR QSAR Environ. Res. 17 (2006), pp. 285-297.
    • (2006) SAR QSAR Environ. Res. , vol.17 , pp. 285-297
    • Raevsky, O.A.1    Grigor'ev, V.J.2    Raevskaja, O.E.3    Schaper, K.-J.4
  • 22
    • 0001591989 scopus 로고    scopus 로고
    • Calculation of octanol/water partition coefficients for pesticides: A comparative study
    • J. Devillers, Calculation of octanol/water partition coefficients for pesticides: A comparative study, SAR QSAR Environ. Res. 10 (1999), pp. 249-262.
    • (1999) SAR QSAR Environ. Res. , vol.10 , pp. 249-262
    • Devillers, J.1
  • 23
    • 67650924234 scopus 로고    scopus 로고
    • Quantitative structure-property relationship modelling of the degradability rate constant of alkenes by OH radicals in atmosphere
    • M.H. Fatemi and E. Baher, Quantitative structure-property relationship modelling of the degradability rate constant of alkenes by OH radicals in atmosphere, SAR QSAR Environ. Res. 20 (2009), pp. 77-90.
    • (2009) SAR QSAR Environ. Res. , vol.20 , pp. 77-90
    • Fatemi, M.H.1    Baher, E.2
  • 24
    • 53849087889 scopus 로고    scopus 로고
    • Prediction of atmospheric degradation data for POPs by gene expression programming
    • F. Luan, H.Z. Si, H.T. Liu, Y.Y. Wen, and X.Y. Zhang, Prediction of atmospheric degradation data for POPs by gene expression programming, SAR QSAR Environ. Res.19(2008), pp. 465-479.
    • (2008) SAR QSAR Environ. Res. , vol.19 , pp. 465-479
    • Luan, F.1    Si, H.Z.2    Liu, H.T.3    Wen, Y.Y.4    Zhang, X.Y.5
  • 25
    • 0029451185 scopus 로고
    • Predicting tropospheric degradation of chemicals: From estimation to computation
    • H. Gusten, Z. Medven, S. Sekusak, and A. Sabljic, Predicting tropospheric degradation of chemicals: from estimation to computation, SAR QSAR Environ. Res. 4 (1995), pp. 197-209.
    • (1995) SAR QSAR Environ. Res. , vol.4 , pp. 197-209
    • Gusten, H.1    Medven, Z.2    Sekusak, S.3    Sabljic, A.4
  • 26
    • 0036139239 scopus 로고    scopus 로고
    • Modeling biomagnification and metabolism of contaminants in harp seals of the Barents Sea
    • A.J. Fraser, I.C. Burkow, H. Wolkers, and D. Mackay, Modeling biomagnification and metabolism of contaminants in harp seals of the Barents Sea, Environ. Toxicol. Chem. 21 (2002), pp. 55-61.
    • (2002) Environ. Toxicol. Chem. , vol.21 , pp. 55-61
    • Fraser, A.J.1    Burkow, I.C.2    Wolkers, H.3    Mackay, D.4
  • 27
    • 0028976059 scopus 로고
    • BIOMAG: A model for biomagnification in terrestrial food chains. The case of cadmium in the Kempen, The Netherlands
    • M. Gorree, W.L.M. Tamis, T.P. Traas, and M.A. Elbers, BIOMAG: a model for biomagnification in terrestrial food chains. The case of cadmium in the Kempen, The Netherlands, Sci. Total Environ. 168 (1995), pp. 215-223.
    • (1995) Sci. Total Environ. , vol.168 , pp. 215-223
    • Gorree, M.1    Tamis, W.L.M.2    Traas, T.P.3    Elbers, M.A.4
  • 28
    • 34249302353 scopus 로고    scopus 로고
    • Quantitative structure biomagnification relationships: Physicochemical and structural descriptors important for the biomagnification of organochlorines and brominated flame retardants
    • K. Lundestedt-Enkel, P.M. Lek, T. Lundstedt, and J. Orberg, Quantitative structure biomagnification relationships: physicochemical and structural descriptors important for the biomagnification of organochlorines and brominated flame retardants, J. Chemom. 20 (2006), pp. 392-401.
    • (2006) J. Chemom. , vol.20 , pp. 392-401
    • Lundestedt-Enkel, K.1    Lek, P.M.2    Lundstedt, T.3    Orberg, J.4
  • 29
    • 0027312142 scopus 로고
    • Estimation of bioconcentration factor in fish, adsorption coefficient for soils and sediments and interfacial tension with water for organic non-electrolytes based on the linear solvation energy relationships
    • J.H. Park and H.J. Lee, Estimation of bioconcentration factor in fish, adsorption coefficient for soils and sediments and interfacial tension with water for organic non-electrolytes based on the linear solvation energy relationships, Chemosphere 26 (1993), pp. 1905-1916.
    • (1993) Chemosphere , vol.26 , pp. 1905-1916
    • Park, J.H.1    Lee, H.J.2
  • 30
    • 0006928263 scopus 로고    scopus 로고
    • Estimation of bioconcentration factors in fish using solvatochromic parameters
    • O. Ivanciuc, Estimation of bioconcentration factors in fish using solvatochromic parameters, Rev. Roum. Chim. 43 (1998), pp. 347-354.
    • (1998) Rev. Roum. Chim. , vol.43 , pp. 347-354
    • Ivanciuc, O.1
  • 31
    • 0032921142 scopus 로고    scopus 로고
    • Prediction of logKow using LSER method for heterocyclic nitrogen compounds
    • L. Li, H. Yang, Y. Ding, L. Wang, and Z. Zhang, Prediction of logKow using LSER method for heterocyclic nitrogen compounds, J. Liq. Chromatogr. Rel. Technol. 22 (1999), pp. 897-907.
    • (1999) J. Liq. Chromatogr. Rel. Technol. , vol.22 , pp. 897-907
    • Li, L.1    Yang, H.2    Ding, Y.3    Wang, L.4    Zhang, Z.5
  • 32
    • 33645528028 scopus 로고    scopus 로고
    • Evaluation of three prediction methods for partitioning coefficients of organic solutes between a long-chain aliphatic alcohol and the gas phase as a function of temperature
    • H. Xiao and W. Frank, Evaluation of three prediction methods for partitioning coefficients of organic solutes between a long-chain aliphatic alcohol and the gas phase as a function of temperature, J. Chem. Engin. Data 51 (2006), pp. 330-337.
    • (2006) J. Chem. Engin. Data , vol.51 , pp. 330-337
    • Xiao, H.1    Frank, W.2
  • 33
    • 0034019715 scopus 로고    scopus 로고
    • Prediction and QSAR analysis of toxicity to Photobacterium phosphoreum for a group of heterocyclic nitrogen compounds
    • S. Xu, L. Li, Y. Tan, J. Feng, Z. Wei, and L. Wang, Prediction and QSAR analysis of toxicity to Photobacterium phosphoreum for a group of heterocyclic nitrogen compounds, Bull. Environ. Contam. Toxicol. 64 (2000), pp. 316-322.
    • (2000) Bull. Environ. Contam. Toxicol. , vol.64 , pp. 316-322
    • Xu, S.1    Li, L.2    Tan, Y.3    Feng, J.4    Wei, Z.5    Wang, L.6
  • 34
    • 0038137287 scopus 로고    scopus 로고
    • Biomagnification factors (fish to osprey eggs from Willamette River, Oregon, U.S.A.) for PCDDS, PCDFS, PCBS, and OC pesticides
    • C.J. Henny, J.L. Kaiser, R.A. Grove, V.R. Bentley, and J.E. Elliott, Biomagnification factors (fish to osprey eggs from Willamette River, Oregon, U.S.A.) for PCDDS, PCDFS, PCBS, and OC pesticides, Environ. Monitor. Assessment 84 (2003), pp. 275-315.
    • (2003) Environ. Monitor. Assessment , vol.84 , pp. 275-315
    • Henny, C.J.1    Kaiser, J.L.2    Grove, R.A.3    Bentley, V.R.4    Elliott, J.E.5
  • 35
    • 0037478692 scopus 로고
    • GLIER, 1st edn, O Revision, Great Lakes Institute for Environmental Research, University of Windsor, Windsor, Ontario, Canada
    • GLIER, Methods and Procedures Quality Manual, 1st edn, O Revision, Great Lakes Institute for Environmental Research, University of Windsor, Windsor, Ontario, Canada, 1995.
    • (1995) Methods and Procedures Quality Manual
  • 36
    • 0001155139 scopus 로고
    • Scales of solute hydrogen-bonding: Their construction and application to physicochemical and biochemical processes
    • M.H. Abraham, Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes, Chem. Soc. Rev. 23 (1993), pp. 660-684.
    • (1993) Chem. Soc. Rev. , vol.23 , pp. 660-684
    • Abraham, M.H.1
  • 37
    • 2342599101 scopus 로고    scopus 로고
    • Determination of sets of solute descriptors from chromatographic measurements
    • M.H. Abraham, A. Ibrahim, and A.M. Zissimos, Determination of sets of solute descriptors from chromatographic measurements, J. Chromatogr. A 1037 (2004), pp. 29-47.
    • (2004) J. Chromatogr. A , vol.1037 , pp. 29-47
    • Abraham, M.H.1    Ibrahim, A.2    Zissimos, A.M.3
  • 38
    • 39749189973 scopus 로고    scopus 로고
    • Correlation and prediction of partition coefficients between the gas phase and water, and the solvents dry methyl acetate, dry and wet ethyl acetate, and dry and wet butyl acetate
    • L. Sprunger, A. Proctor, W.E. Acree, and M.H. Abraham, Correlation and prediction of partition coefficients between the gas phase and water, and the solvents dry methyl acetate, dry and wet ethyl acetate, and dry and wet butyl acetate, Fluid Phase Eq. 205 (2008), pp. 104-111.
    • (2008) Fluid Phase Eq. , vol.205 , pp. 104-111
    • Sprunger, L.1    Proctor, A.2    Acree, W.E.3    Abraham, M.H.4
  • 39
    • 54949120210 scopus 로고    scopus 로고
    • Characterization of the partitioning of gaseous solutes into humic acid with the Abraham model and temperature-independent equation coefficients
    • C. Mintz, T. Ladlie, K. Burton, M. Clark, W.E. Acree, and M.H. Abraham, Characterization of the partitioning of gaseous solutes into humic acid with the Abraham model and temperature-independent equation coefficients, QSAR Comb. Sci. 27 (2008), pp. 627-635.
    • (2008) QSAR Comb. Sci. , vol.27 , pp. 627-635
    • Mintz, C.1    Ladlie, T.2    Burton, K.3    Clark, M.4    Acree, W.E.5    Abraham, M.H.6
  • 40
    • 46049097441 scopus 로고    scopus 로고
    • Correlation and prediction of partition coefficients from the gas phase and from water to alkan-1-ols
    • M.H. Abraham, A. Naserzadeh, and W.E. Acree, Correlation and prediction of partition coefficients from the gas phase and from water to alkan-1-ols, Ind. Eng. Chem. Res. 47 (2008), pp. 3990-3995.
    • (2008) Ind. Eng. Chem. Res. , vol.47 , pp. 3990-3995
    • Abraham, M.H.1    Naserzadeh, A.2    Acree, W.E.3
  • 41
    • 38349095889 scopus 로고    scopus 로고
    • Chemical toxicity correlations for several protozoas, bacteria, and water fleas based on the Abraham salvation parameters
    • K.R. Hoover, K.B. Flanagan, W.E. Acree, and M.H. Abraham, Chemical toxicity correlations for several protozoas, bacteria, and water fleas based on the Abraham salvation parameters, J. Environ. Eng. Sci. 6 (2007), pp. 165-174.
    • (2007) J. Environ. Eng. Sci. , vol.6 , pp. 165-174
    • Hoover, K.R.1    Flanagan, K.B.2    Acree, W.E.3    Abraham, M.H.4
  • 42
    • 40049107789 scopus 로고    scopus 로고
    • Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs
    • M.H. Abraham, A. Ibrahim, and W.E. Acree, Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs, Eur. J. Med. Chem. 43 (2008), pp. 478-485.
    • (2008) Eur. J. Med. Chem. , vol.43 , pp. 478-485
    • Abraham, M.H.1    Ibrahim, A.2    Acree, W.E.3
  • 43
    • 49249123726 scopus 로고    scopus 로고
    • Effect of anesthetic structure on inhalation anesthesia: Implications for the mechanism
    • M.H. Abraham, W.E. Acree, C. Mintz, and S. Payne, Effect of anesthetic structure on inhalation anesthesia: implications for the mechanism, J. Pharm. Sci. 97 (2008), pp. 2373-2384.
    • (2008) J. Pharm. Sci. , vol.97 , pp. 2373-2384
    • Abraham, M.H.1    Acree, W.E.2    Mintz, C.3    Payne, S.4
  • 44
    • 34250098723 scopus 로고
    • The use of characteristic volumes to measure cavity terms in reversed phase liquid-chromatography
    • M.H. Abraham and J.C. McGowan, The use of characteristic volumes to measure cavity terms in reversed phase liquid-chromatography, Chromatographia 23 (1987), pp. 243-246.
    • (1987) Chromatographia , vol.23 , pp. 243-246
    • Abraham, M.H.1    McGowan, J.C.2
  • 45
    • 17444401322 scopus 로고    scopus 로고
    • Solvation parameters for the 209 PCBs: Calculation of physicochemical properties
    • M.H. Abraham and A.J.M. Al-Hussainim, Solvation parameters for the 209 PCBs: calculation of physicochemical properties, J. Environ. Monit. 7 (2005), pp. 295-301.
    • (2005) J. Environ. Monit. , vol.7 , pp. 295-301
    • Abraham, M.H.1    Al-Hussainim, A.J.M.2
  • 46
    • 33845314690 scopus 로고    scopus 로고
    • Version 3.0, PharmaAlgorithms Inc., 591 Indian Road, Toronto, ON M6P 2C4, Canada
    • PharmaAlgorithms, ADME Boxes, Version 3.0, PharmaAlgorithms Inc., 591 Indian Road, Toronto, ON M6P 2C4, Canada, 2006.
    • (2006) PharmaAlgorithms, ADME Boxes
  • 47
    • 0004063090 scopus 로고
    • Englewood Cliffs, Prentice-Hall, NJ
    • S. Haykin, Neural Network, Englewood Cliffs, Prentice-Hall, NJ, 1994.
    • (1994) Neural Network
    • Haykin, S.1
  • 51
    • 0032517826 scopus 로고    scopus 로고
    • A novel method for examination of the variable contribution to computational neural network models
    • L.I. Nord and S.P. Jacobsson, A novel method for examination of the variable contribution to computational neural network models, Chemomet. Intell. Lab. Sys. 44 (1998), pp. 153-162.
    • (1998) Chemomet. Intell. Lab. Sys. , vol.44 , pp. 153-162
    • Nord, L.I.1    Jacobsson, S.P.2


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