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Please use this identifier to cite or link to this item: http://hdl.handle.net/10277/843

Authors: Sangion, Alessandro
Internal Tutor: PAPA, ESTER
Title: QSAR models for the screening, prediction and refinement of PBT Properties of Contaminants of Emerging Concern.
Abstract: The prompt identification of the adverse effects of Contaminant of Emerging Concern (CEC) is fundamental to ensure high protection level for human health and the environment. Persistent, Bioaccumulative and Toxic (PBT) compounds are chemicals of high concern and should be readily identified. The aim of this thesis is to propose an approach based on Quantitative Structure Activity Relationship (QSAR) models for the evaluation of the intrinsic environmental hazard of CECs. First, a screening of the potential PBT behavior of pharmaceuticals is performed by consensus approach. Results demonstrate a high agreement (i.e.86%) between the different QSAR models. Then, QSARs are developed to estimate acute toxicity of pharmaceuticals in aquatic species. All models have good fitting (R2>0.75) and predictivity (Q2EXT>0.68). An Aquatic Toxicity Index is proposed and modelled. Moreover, interspecies correlation models are also developed. Finally, QSARs for the prediction of whole-body human biotransformation Half-Lives are developed for organic chemicals. Predictions for the biotransformation potential are integrated in a mechanistic mass-balance multimedia environmental fate food-web model to estimate the Biomagnification Factor (BMF) in human in a tiered approach. The introduction of biotransformation strongly affects the calculation of BMF and the elimination processes related to biotransformation are predominant in the overall bioaccumulation.
Keywords: QSAR, Contaminants of Emerging Concern, PBT screening, EcoToxicity, Bioaccumulation, Biotransformation
Issue Date: 2019
Language: eng
Doctoral course: Scienze chimiche e ambientali
Academic cycle: 31
Publisher: Università degli Studi dell'Insubria
Citation: Sangion, A.QSAR models for the screening, prediction and refinement of PBT Properties of Contaminants of Emerging Concern. (Doctoral Thesis, Università degli Studi dell'Insubria, 2019).

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PhD_Thesis_SangionAlessandro_part1.pdftesto tesi parte 13,39 MBAdobe PDFavailable from: 18/1/2021 View/Open
PhD_Thesis_SangionAlessandro_articolo_EnvironmRes.pdfarticolo976,49 kBAdobe PDFNot available View/Open
PhD_Thesis_SangionAlessandro_part2.pdftesto tesi parte 23,17 MBAdobe PDFavailable from: 18/1/2021 View/Open
PhD_Thesis_SangionAlessandro_articolo_SARandQSARinEnvironmRes.pdfarticolo769,47 kBAdobe PDFNot available View/Open
PhD_Thesis_SangionAlessandro_part3.pdftesto tesi parte 31,59 MBAdobe PDFavailable from: 18/1/2021 View/Open
PhD_Thesis_SangionAlessandro_articolo_EnvironmSc.pdfarticolo867,73 kBAdobe PDFNot available View/Open
PhD_Thesis_SangionAlessandro_articolo_FoodChemToxicol.pdfarticolo733,32 kBAdobe PDFNot available View/Open
PhD_Thesis_SangionAlessandro_part4.pdftesto tesi parte 41,58 MBAdobe PDFavailable from: 18/1/2021 View/Open
PhD_Thesis_SangionAlessandro_completa.pdftesto completo tesi8,4 MBAdobe PDFNot available View/Open

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