Layshock J A, Wilson G, Anderson K A. Ketone and quinone-substituted polycyclic aromatic hydrocarbons in mussel tissue, sediment, urban dust, and diesel particulate matrices[J]. Environmental Toxicology and Chemistry, 2010, 29(11):2450-2460
|
Clergé A, Le Goff J, Lopez C, et al. Oxy-PAHs:Occurrence in the environment and potential genotoxic/mutagenic risk assessment for human health[J]. Critical Reviews in Toxicology, 2019, 49(4):302-328
|
Su Y H, Zhu Y G. Uptake of selected PAHs from contaminated soils by rice seedlings (Oryza sativa) and influence of rhizosphere on PAH distribution[J]. Environmental Pollution, 2008, 155(2):359-365
|
Knecht A L, Goodale B C, Truong L, et al. Comparative developmental toxicity of environmentally relevant oxygenated PAHs[J]. Toxicology and Applied Pharmacology, 2013, 271(2):266-275
|
Wang W T, Jariyasopit N, Schrlau J, et al. Concentration and photochemistry of PAHs, NPAHs, and OPAHs and toxicity of PM2.5 during the Beijing Olympic Games[J]. Environmental Science & Technology, 2011, 45(16):6887-6895
|
Sharma A, Singh K, Almasan A. Histone H2AX phosphorylation:A marker for DNA damage[J]. Methods in Molecular Biology, 2012, 920:613-626
|
Mattsson A, Lundstedt S, Stenius U. Exposure of HepG2 cells to low levels of PAH-containing extracts from contaminated soils results in unpredictable genotoxic stress responses[J]. Environmental and Molecular Mutagenesis, 2009, 50(4):337-348
|
Chibwe L, Geier M C, Nakamura J, et al. Aerobic bioremediation of PAH contaminated soil results in increased genotoxicity and developmental toxicity[J]. Environmental Science & Technology, 2015, 49(23):13889-13898
|
Schemeth D, Nielsen N J, Andersson J T, et al. A tiered analytical approach for target, non-target and suspect screening analysis of polar transformation products of polycyclic aromatic compounds[J]. Chemosphere, 2019, 235:175-184
|
席越, 杨先海, 张红雨, 等. 基于形态修正的描述符构建可电离化合物对大型溞急性毒性的QSAR模型[J]. 生态毒理学报, 2019, 14(4):183-191
Xi Y, Yang X H, Zhang H Y, et al. Development of acute toxicity of Daphnia magna QSAR models for ionogenic organic chemicals based on chemical form adjusted descriptors[J]. Asian Journal of Ecotoxicology, 2019, 14(4):183-191(in Chinese)
|
Wang Y, Chen J W, Li F, et al. Modeling photoinduced toxicity of PAHs based on DFT-calculated descriptors[J]. Chemosphere, 2009, 76(7):999-1005
|
王斌, 余刚, 黄俊, 等. QSAR/QSPR在POPs归趋与风险评价中的应用[J]. 化学进展, 2007, 19(10):1612-1619
Wang B, Yu G, Huang J, et al. Application of QSAR/QSPR in fate evaluation and risk assessment of POPs[J]. Progress in Chemistry, 2007, 19(10):1612-1619(in Chinese)
|
Organization for Economic Co-operation and Development (OECD). Guidance document on the validation of (quantitative) structure-activity relationship[(Q)SAR] models[M]//Environment Health and Safety Publications Series on Testing and Assessment. Paris:OECD, 2007, 2:1-154
|
Frish M J, Trucks G W, Schlegel H B, et al. Gaussian 09, Revision A.02[CP]. Wallingford, CT:Gaussian, Inc., 2009
|
Talete S R L. Dragon (Software for Molecular Descriptor Calculation) Version 6.0[CP]. Milano:Talete, 2012
|
United States Environmental Protection Agency (US EPA). Estimation Programs Interface SuiteTM for Microsoft Windows, v 4.10[CP]. Washington DC:US EPA, 2012
|
Schüürmann G, Ebert R U, Chen J W, et al. External validation and prediction employing the predictive squared correlation coefficient test set activity mean vs training set activity mean[J]. Journal of Chemical Information and Modeling, 2008, 48(11):2140-2145
|
Eriksson L, Jaworska J, Worth A P, et al. Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs[J]. Environmental Health Perspectives, 2003, 111(10):1361-1375
|
Furusjö E, Svenson A, Rahmberg M, et al. The importance of outlier detection and training set selection for reliable environmental QSAR predictions[J]. Chemosphere, 2006, 63(1):99-108
|
Liu H H, Wei M B, Yang X H, et al. Development of TLSER model and QSAR model for predicting partition coefficients of hydrophobic organic chemicals between low density polyethylene film and water[J]. Science of the Total Environment, 2017, 574:1371-1378
|
Hall M, Frank E, Holmes G, et al. The WEKA data mining software[J]. ACM SIGKDD Explorations Newsletter, 2009, 11(1):10-18
|
Liu S S, Jin L M, Yu H Y, et al. Understanding and predicting the diffusivity of organic chemicals for diffusive gradients in thin-films using a QSPR model[J]. Science of the Total Environment, 2020, 706:135691
|
Hackett J C. Chemical reactivity theory:A density functional view[J]. Journal of the American Chemical Society, 2010, 132(21):7558
|
Rashad A, Mahmoud M, El-Desawy M. FTIR and UV spectroscopic analysis of sparfloxacin combined with theoretical study based on DFT calculations[J]. Arab Journal of Nuclear Sciences and Applications, 2021, 54(1):51-65
|
Wang D D, Feng L L, He G Y, et al. QSAR studies for the acute toxicity of nitrobenzenes to the Tetrahymena pyriformis[J]. Journal of the Serbian Chemical Society, 2014, 79(9):1111-1125
|
Todeschini R, Consonni V. Handbook of Molecular Descriptors[M]. Weinheim:WileyVCH, 2000:367-375
|
Li F, Li X H, Liu X L, et al. Noncovalent interactions between hydroxylated polycyclic aromatic hydrocarbon and DNA:Molecular docking and QSAR study[J]. Environmental Toxicology and Pharmacology, 2011, 32(3):373-381
|
Gbeddy G, Egodawatta P, Goonetilleke A, et al. Application of quantitative structure-activity relationship (QSAR) model in comprehensive human health risk assessment of PAHs, and alkyl-, nitro-, carbonyl-, and hydroxyl-PAHs laden in urban road dust[J]. Journal of Hazardous Materials, 2020, 383:121154
|
Chlebowski A C, Garcia G R, Du J K L, et al. Mechanistic investigations into the developmental toxicity of nitrated and heterocyclic PAHs[J]. Toxicological Sciences, 2017, 157(1):246-259
|