Investigating the mechanisms of bioconcentration through QSAR classification trees
Tài liệu tham khảo
Agatonovic-Kustrin, 2001, Theoretically-derived molecular descriptors important in human intestinal absorption, J. Pharm. Biomed. Anal., 25, 227, 10.1016/S0731-7085(00)00492-1
Armitage, 2013, Development and evaluation of a mechanistic bioconcentration model for ionogenic organic chemicals in fish, Environ. Toxicol. Chem., 32, 115, 10.1002/etc.2020
Arnot, 2010, Molecular size cutoff criteria for screening bioaccumulation potential: Fact or fiction?, Integr. Environ. Assess. Manag., 6, 210
Arnot, 2006, A review of bioconcentration factor (BCF) and bioaccumulation factor (BAF) assessments for organic chemicals in aquatic organisms, Environ. Rev., 14, 257, 10.1139/a06-005
Arnot, 2009, A quantitative structure–activity relationship for predicting metabolic biotransformation rates for organic chemicals in fish, Environ. Toxicol. Chem., 28, 1168, 10.1897/08-289.1
Bonchev, 2001, Overall Molecular Descriptors. 3. Overall Zagreb Indices, SAR QSAR Environ. Res., 12, 213, 10.1080/10629360108035379
Breiman, 1984
Buckman, 2006, Biotransformation of polychlorinated biphenyls (PCBs) and bioformation of hydroxylated PCBs in fish, Aquat. Toxicol., 78, 176, 10.1016/j.aquatox.2006.02.033
Carhart, 1985, Atom pairs as molecular features in structure-activity studies: definition and applications, J. Chem. Inf. Comput. Sci., 25, 64, 10.1021/ci00046a002
Chen, 1992, Cognitive development of yu-cheng (‘oil disease’) children prenatally exposed to heat-degraded PCBs, JAMA, 268, 3213, 10.1001/jama.1992.03490220057028
Cook, 2003, Effects of aryl hydrocarbon receptor-mediated early life stage toxicity on lake trout populations in Lake Ontario during the 20th century, Environ. Sci. Technol., 37, 3864, 10.1021/es034045m
Cronin, 2003, Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances, Environ. Health Perspect., 111, 1376, 10.1289/ehp.5759
de Boer, 1993, Non-ortho and mono-ortho substituted chlorobiphenyls and chlorinated dibenzo-p-dioxins and dibenzofurans in marine and freshwater fish and shellfish from The Netherlands, Chemosphere, 26, 1823, 10.1016/0045-6535(93)90077-I
de Boer, 1994, An 8-year study on the elimination of PCBs and other organochlorine compounds from eel (Anguilla anguilla) under natural conditions, Environ. Sci. Technol., 28, 2242, 10.1021/es00062a007
de Bruijn, 1991, Uptake and elimination kinetics of organophosphorous pesticides in the guppy (Poecilia reticulata): correlations with the octanol/water partition coefficient, Environ. Toxicol. Chem., 10, 791, 10.1002/etc.5620100610
de Wolf, 1992, Influence of biotransformation on the relationship between bioconcentration factors and octanol-water partition coefficients, Environ. Sci. Technol., 26, 1197, 10.1021/es50002a608
Dimitrov, 2002, Predicting bioconcentration factors of highly hydrophobic chemicals. Effects of molecular size, Pure Appl. Chem., 74, 1823, 10.1351/pac200274101823
Dimitrov, 2005, Base-line model for identifying the bioaccumulation potential of chemicals, SAR QSAR Environ. Res., 16, 531, 10.1080/10659360500474623
Dimitrov, 2002, Non-linear modeling of bioconcentration using partition coefficients for narcotic chemicals, SAR QSAR Environ. Res., 13, 177, 10.1080/10629360290002299
ECETOC, 1996, The Role of Bioaccumulation in Environmental Risk Assessment: The Aquatic Environment and Related Food Webs
European Commission, 2003
Geyer, 2000, Bioaccumulation and occurrence of endocrine-disrupting chemicals (EDCs), persistent organic pollutants (POPs), and other organic compounds in fish and other organisms including humans, 1
Gladen, 1988, Development after exposure to polychlorinated biphenyls and dichlorodiphenyl dichloroethene transplacentally and through human milk, J. Pediatr., 113, 991, 10.1016/S0022-3476(88)80569-9
Gobas, 2000, Bioconcentration and biomagnification in the aquatic environment
Goldberg, 1988, Genetic algorithms and machine learning, Mach. Learn., 3, 95, 10.1023/A:1022602019183
Grisoni, 2014, Reshaped sequential replacement for variable selection in qspr: comparison with other reference methods, J. Chemom., 28, 249, 10.1002/cem.2603
Grisoni, 2015, QSAR models for bioconcentration: is the increase in the complexity justified by more accurate predictions?, Chemosphere, 127, 171, 10.1016/j.chemosphere.2015.01.047
Hesi, 2006, 5
Holland, 1992
Jones, 2003, Binding of perfluorinated fatty acids to serum proteins, Environ. Toxicol. Chem., 22, 2639, 10.1897/02-553
Jonsson, 2004, Bioconcentration, biotransformation, and elimination of polycyclic aromatic hydrocarbons in sheepshead minnows (Cyprinodon variegatus) Exposed to Contaminated Seawater, Environ. Toxicol. Chem., 23, 1538, 10.1897/03-173
Kier, 1981, Derivation and significance of valence molecular connectivity, J. Pharm. Sci., 70, 583, 10.1002/jps.2600700602
Lech, 1985, Biotransformation, 526
Lehmler, 2004, Mixing of perfluorinated carboxylic acids with dipalmitoylphosphatidylcholine, Biochim. Biophys. Acta Biomembr., 1664, 141, 10.1016/j.bbamem.2004.05.002
Mackay, 1982, Correlation of bioconcentration factors, Environ. Sci. Technol., 16, 274, 10.1021/es00099a008
Mansouri, 2013
MATLAB, 2014
Matthies, 2015, On the origin of the criteria for pbt and pop assessment and the evolution of cut-off values, Integr. Environ. Assess. Manag.
Melancon, 2013, Isolation and identification of a polar metabolite of tetrachlorobiphenyl from bile of rainbow trout exposed to14C-tetrachlorobiphenyl, Bull. Environ. Contam. Toxicol., 15, 181, 10.1007/BF01685158
Meyer, 2003, Interactions with Aromatic Rings in Chemical and Biological Recognition, Angew. Chem. Int. Ed., 42, 1210, 10.1002/anie.200390319
Moriguchi, 1994, Comparison of reliability of log p values for drugs calculated by several methods, Chem. Pharm. Bull. (Tokyo), 42, 976, 10.1248/cpb.42.976
Muir, 1994, Bioconcentration of pyrethroid insecticides and DDT by rainbow trout: uptake, depuration, and effect of dissolved organic carbon, Aquat. Toxicol., 29, 223, 10.1016/0166-445X(94)90070-1
Opperhuizen, 1985, Relationship between bioconcentration in fish and steric factors of hydrophobic chemicals, Chemosphere, 14, 1871, 10.1016/0045-6535(85)90129-8
Pavan, 2008, Review of literature-based quantitative structure–activity relationship models for bioconcentration, QSAR Comb. Sci., 27, 21, 10.1002/qsar.200710102
Ratcliffe, 1967, Decrease in eggshell weight in certain birds of prey, Nature, 215, 208, 10.1038/215208a0
Reinert, 1974, Effect of temperature on accumulation of methyl mercuric chloride and p,p′-DDT by rainbow trout (Salmo gairdneri), J. Fish. Res. Board Can., 31, 1649, 10.1139/f74-207
Rimkus, 1999, Polycyclic musk fragrances in the aquatic environment, Toxicol. Lett., 111, 37, 10.1016/S0378-4274(99)00191-5
Sahigara, 2012, Comparison of different approaches to define the applicability domain of QSAR models, Molecules, 17, 4791, 10.3390/molecules17054791
Schrap, 1990, Relationship between bioavailability and hydrophobicity: reduction of the uptake of organic chemicals by fish due to the sorption on particles, Environ. Toxicol. Chem., 9, 715
Sijm, 1989, Biotransformation of organic chemicals by fish: enzyme activities and reactions, 163, 10.1007/978-3-540-46161-6_4
Talete srl
Tetko, 2005, Virtual computational chemistry laboratory—design and description, J. Comput. Aided Mol. Des., 19, 453, 10.1007/s10822-005-8694-y
Todeschini, 2009
VCCLAB
Veith, 1979, Measuring and estimating the bioconcentration factor of chemicals in fish, J. Fish. Res. Board Can., 36, 1040, 10.1139/f79-146
Viswanadhan, 1989, J. Chem. Inf. Comput. Sci., 29, 163, 10.1021/ci00063a006
Wang, 2014, Investigation on the relationship between bioconcentration factor and distribution coefficient based on class-based compounds: the factors that affect bioconcentration, Environ. Toxicol. Pharmacol., 38, 388, 10.1016/j.etap.2014.07.003
White, 1997, Metabolism of the aryl hydrocarbon receptor agonist 3,3′,4,4′-tetrachlorobiphenyl by the marine fish scup (Stenotomus chrysops) in vivo and in vitro, Drug Metab. Dispos., 25, 564
Woodcroft, 2010, Experimental characterization of the mechanism of perfluorocarboxylic acids' liver protein bioaccumulation: the key role of the neutral species, Environ. Toxicol. Chem., 29, 1669
Xie, 2010, Partitioning of perfluorooctanoate into phosphatidylcholine bilayers is chain length-independent, Chem. Phys. Lipids, 163, 300, 10.1016/j.chemphyslip.2010.01.003