| Abstract | 第5-6页 |
| 摘要 | 第7-9页 |
| CONTENTS | 第9-11页 |
| 目录 | 第11-14页 |
| Introduction | 第14-16页 |
| 1 Research Progress of QSARs for the Acute Toxicity and Rationale of this Study | 第16-54页 |
| 1.1 Problems of chemicals pollution to the environment | 第16-18页 |
| 1.2 Risk assessment of chemicals | 第18-24页 |
| 1.3 Research progress on the toxicity of the chemicals | 第24-29页 |
| 1.3.1 Ecotoxicological effects of chemical substances | 第24-29页 |
| 1.4 Computational toxicology models for acute toxicity prediction | 第29-51页 |
| 1.4.1 The acute toxicity of chemicals to the aquatic species | 第29-33页 |
| 1.4.2 Ecotoxicity mechanisms of chemical substances | 第33-35页 |
| 1.4.3 Research progress of computational toxicology models | 第35-45页 |
| 1.4.4 Algorithms of (Q)SAR models | 第45-47页 |
| 1.4.5 Characterization and evaluation of AD of QSAR models | 第47-49页 |
| 1.4.6 Limitations of QSAR models | 第49-51页 |
| 1.5 Objectives of the study | 第51-52页 |
| 1.6 Technical route of the study | 第52-54页 |
| 2 TLSER Models for Acute Toxicity to Fathead Minnow (Pimephales Promelas) | 第54-71页 |
| 2.1 Introduction | 第54-56页 |
| 2.2 Material and methods | 第56-60页 |
| 2.2.1 Data set | 第56页 |
| 2.2.2 Calculation of the molecular descriptors | 第56-58页 |
| 2.2.3 Development of the model | 第58-59页 |
| 2.2.4 Evaluation of the E-TLSER and TLSER models | 第59-60页 |
| 2.3 Results and Discussion | 第60-70页 |
| 2.3.1 TLSER and E-TLSER models for acute toxicity prediction | 第60-66页 |
| 2.3.2 Evaluation of the applicability domain(AD) | 第66-70页 |
| 2.4 Brief summary of the chapter | 第70-71页 |
| 3 In Silico Models for Predicting LSER Molecular Parameters | 第71-85页 |
| 3.1 Introduction | 第71-73页 |
| 3.2 Material and Methods | 第73-75页 |
| 3.2.1 Collection of LSER molecular parameters | 第73页 |
| 3.2.2 Computation of molecular descriptors | 第73页 |
| 3.2.3 Development of models for predicting LSER parameters | 第73-74页 |
| 3.2.4 Evaluation of the models for predicting LSER parameters | 第74-75页 |
| 3.3 Results and Discussion | 第75-84页 |
| 3.3.1 LSER model for predicting parameter E | 第76-77页 |
| 3.3.2 LSER model for predicting parameter S | 第77-78页 |
| 3.3.3 LSER model for predicting molecular parameter A | 第78-79页 |
| 3.3.4 LSER model for predicting molecular parameter B | 第79-81页 |
| 3.3.5 Applicability domain (AD) of the LSER models | 第81-84页 |
| 3.4 Brief summary of the chapter | 第84-85页 |
| 4 LSER Models for Acute Toxicity to Fathead Minnow(Pimephales Promelas) | 第85-103页 |
| 4.1 Introduction | 第85-87页 |
| 4.2 Material and methods | 第87-91页 |
| 4.2.1 Data set | 第87-89页 |
| 4.2.2 Development of the acute toxicity predictive models | 第89-90页 |
| 4.2.3 Characterization of the LSER acute toxicity predictive models | 第90-91页 |
| 4.3 Results and Discussion | 第91-102页 |
| 4.3.1 Models for the baseline toxicity (class 1) chemicals | 第92-93页 |
| 4.3.2 Models for the less inert (class 2) chemicals | 第93-94页 |
| 4.3.3 Models for the reactive (class 3) chemicals | 第94-95页 |
| 4.3.4 Toxicity models for class 5 chemicals | 第95-100页 |
| 4.3.5 Applicability domain(AD) | 第100-102页 |
| 4.4 Brief summary of the chapter | 第102-103页 |
| 5 Conclusion and Recommendations | 第103-105页 |
| 5.1 Conclusion | 第103-104页 |
| 5.2 Recommendations | 第104-105页 |
| Abstract of Innovation Points | 第105-106页 |
| References | 第106-122页 |
| Appendices | 第122-137页 |
| Published Academic Papers during Ph.D Period | 第137-139页 |
| Acknowledgement | 第139-140页 |
| Dedication | 第140-141页 |
| Author Introduction | 第141-142页 |
| 创新点摘要 | 第142-144页 |
