声明
Abstract
摘要
CONTENTS
Introduction
1 Research Progress of QSARs for the Acute Toxicity and Rationale of this Study
1.1 Problems of chemicals pollution to the environment
1.2 Risk assessment of chemicals
1.3 Research progress on the toxicity of the chemicals
1.3.1 Ecotoxicological effects of chemical substances
1.4 Computational toxicology models for acute toxicity prediction
1.4.1 The acute toxicity of chemicals to the aquatic species
1.4.2 Ecotoxicity mechanisms of chemical substances
1.4.3 Research progress of computational toxicology models
1.4.4 Algorithms of(Q)SAR models
1.4.5 Characterization and evaluation of AD of QSAR models
1.4.6 Limitations of QSAR models
1.5 Objectives of the study
1.6 Technical route of the study
2 TLSER Models for Acute Toxicity to Fathead Minnow (Pimephales Promelas)
2.1 Introduction
2.2 Material and methods
2.2.1 Data set
2.2.2 Calculation of the molecular descriptors
2.2.3 Development of the model
2.2.4 Evaluation ofthe E-TLSER and TLSER models
2.3 Results and Discussion
2.3.1 TLSER and E-TLSER models for acute toxicity prediction
2.3.2 Evaluation of the applicability domain(AD)
2.4 Brief summary of the chapter
3 In Silico Models for Predicting LSER Molecular Parameters
3.1 Introduction
3.2 Material and Methods
3.2.1 Collection of LSER molecular parameters
3.2.2 Computation of molecular descriptors
3.2.3 Development of models for predicting LSER parameters
3.2.4 Evaluation of the models for predicting LSER parameters
3.3 Results and Discussion
3.3.1 LSER model for predicting parameter E
3.3.2 LSER model for predicting parameter S
3.3.3 LSER model for predicting molecular parameter A
3.3.4 LSER model for predicting molecular parameter B
3.3.5 Applicability domain(AD)of the LSER models
3.4 Brief summary of the chapter
4 LSER Models for Acute Toxicity to Fathead Minnow(Pimephales Promelas)
4.1 Introduction
4.2 Material and methods
4.2.1 Data set
4.2.2 Development of the acute toxicity predictive models
4.2.3 Characterization of the LSER acute toxicity predictive models
4.3 Results and Discussion
4.3.1 Models for the baseline toxicity(class 1) chemicals
4.3.2 Models for the less inert(class 2)chemicals
4.3.3 Models for the reactive(class 3)chemicals
4.3.4 Toxicity models for class 5 chemicals
4.3.5 Applicability domain(AD)
4.4 Brief summary of the chapter
5 Conclusion and Recommendations
5.1 Conclusion
5.2 Recommendations
Abstract of Innovation Points
References
Appendices
Published Academic Papers during Ph.D Period
Acknowledgement
Dedication
Author Introduction
Dalian University of Technology Doctoral Dissertation Copyright Use Authorization