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Quantitative Structure-Activity Relationships (QSAR) and Pesticides

Contents

Foreword

Preface

Summary

Dansk sammendrag

1 Introduction

2 QSAR

• 2.1 QSAR method
• 2.2 QSAR modelling

3 Pesticides

• 3.1 Modes of action
• 3.2 QSAR and pesticides
  • 3.2.1 SMILES notation
• 3.3 Physico-chemical properties
  • 3.3.1 Boiling point
  • 3.3.2 Melting point
  • 3.3.3 Solubility in water
  • 3.3.4 Vapour pressure
  • 3.3.5 Henry's Law constant
  • 3.3.6 Octanol/water partition coefficient (Kow)
  • 3.3.7 Sorption
• 3.4 Bioaccumulation
  • 3.4.1 Bioaccumulation factor for aquatic organisms
  • 3.4.2 Bioaccumulation factor for terrestrial organisms
• 3.5 Aquatic toxicity
  • 3.5.1 QSAR models on aquatic ecotoxicity
  • 3.5.2 Correlations between experimental and estimated ecotoxicity
  • 3.5.3 QSARs developed for specific pesticides
  • 3.5.4 QSARs derived from pesticides in the report
  • 3.5.5 Discussion on estimated ecotoxicity

4 Summary of conclusions

References

Appendix A

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Version 1.0 November 2004, © Danish Environmental Protection Agency