PhD Dissertation; 07/2014 (Leipzig, 2014). - ОГЛАВЛЕНИЕ / CONTENTS
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ОбложкаRiedl J. Diagnosis of chemical-induced effects in Myriophyllum spicatum using metabolomics: Diss. … Dr. rer. nat. / Helmholtz-Centre for Enviromental Research - UFZ. - Leipzig: UFZ, 2014. - x, 181 p.: ill., graph. - (PhD Dissertation; 07/2014). - Bibliogr.: p.143-156. - ISSN 1860-0387
 

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Оглавление / Contents
 
Summary ......................................................... I
General structure ............................................... V
Table of contents .............................................. VI
List of abbreviations .......................................... IX

1  Current challenges in ecotoxicology .......................... 2
2  Relevance of aquatic macrophytes and metabolomics ............ 4
   2.1  Ecological functions & Phytotoxicity assessment ......... 4
   2.2  An omics perspective .................................... 6
   2.3  The idea spreads into various research fields ........... 8
   2.4  Dynamic methodological developments .................... 10
3  Introducing a multivariate metabolic endpoint into an
   ecotoxicological effect assessment framework ................ 12
   3.1  Monitoring tools & Effect diagnosis .................... 12
   3.2  Concentration and time as variables in metabolomics
        studies ................................................ 17
   3.3  Aims & Experimental studies ............................ 20
   3.4  Combining ecotoxicological approaches and metabolic
        fingerprinting ......................................... 24
4  The metabolic effect level index links multivariate
   metabolic fingerprints to ecotoxicological effect
   assessment .................................................. 30
   4.1  Introduction on biochemical responses of aquatic
        plants ................................................. 31
   4.2  Material & Methods of the bioassay investigation ....... 34
        4.2.1  Test system and design .......................... 34
        4.2.2  Metabolic fingerprinting analysis ............... 36
        4.2.3  Multivariate statistics & Effect analysis ....... 38
   4.3  Results of isoproturon exposure ........................ 42
        4.3.1  Treatment selection based on functional and
               apical endpoints ................................ 42
        4.3.2  Metabolic fingerprints of M. spicatum after
               isoproturon exposure ............................ 44
        4.3.3  Effect estimation with projection analysis and
               MELI ............................................ 47
        4.3.4  Comparison of fingerprinting-based effect
               estimation approaches ........................... 50
        4.3.5  Effect comparison from different levels of
               biological organization ......................... 51
   4.4  Discussion on effect estimation and interpretation ..... 54
        4.4.1  Effect observation in the macrophyte bioassay ... 54
        4.4.2  Ecotoxicological effect estimation for
               multivariate responses .......................... 56
        4.4.3  Adverse outcome pathway for M. spicatum
               exposed to isoproturon .......................... 59
        4.4.4  Are metabolic fingerprints indicative for
               stress or toxicity? ............................. 61
5  Uncovering subtle chemical-induced effects in metabolic
   fingerprints using regression-based chemometric tools ....... 64
   5.1  Introduction of environmental exposure and
        information-rich fingerprints .......................... 65
   5.2  Material & Methods of the microcosm investigation ...... 67
        5.2.1  Test system and design .......................... 67
        5.2.2  Metabolic fingerprinting analysis ............... 68
        5.2.3  Statistical analysis & Compound determination ... 70
   5.3  Results of metabolic effect detection .................. 73
        5.3.1  Key figures of metabolic fingerprints ........... 73
        5.3.2  Data quality inspection & Correction measures ... 74
        5.3.3  Effect exploration with chemometric tools ....... 76
        5.3.4  Confirming the concentration-dependent effect
               as plant response ............................... 80
   5.4  Discussion on systematic variation and
        ecotoxicological effects ............................... 86
        5.4.1  The uncovered metabolic fingerprint ............. 86
        5.4.2  The sensitive metabolic fingerprint ............. 89
6  Spatial and temporal variation in metabolic fingerprints
   of field-growing Myriophyllum spicatum ...................... 94
   6.1  Introduction ........................................... 95
   6.2  Material & Methods ..................................... 97
        6.2.1  Field investigation ............................. 97
        6.2.2  Metabolic fingerprinting analysis ............... 99
        6.2.3  Statistical analysis ........................... 100
   6.3  Results ............................................... 102
        6.3.1  Key figures of GC-MS-based M. spicatum
               metabolic fingerprints ......................... 102
        6.3.2  Metabolic variation of biological replicates
               of field-growing M. spicatum ................... 103
        6.3.3  Pattern analysis of metabolic fingerprints of
               M. spicatum .................................... 103
        6.3.4  Metabolic fingerprints in relation to
               environmental parameters ....................... 104
        6.3.5  Stoichiometry and amount of low molecular
               weight compounds ............................... 106
   6.4  Discussion ............................................ 108
        6.4.1  Metabolic fingerprinting on field-growing
               individuals of M. spicatum ..................... 108
        6.4.2  Spatial and temporal variation of metabolic
               fingerprints ................................... 109
   6.5  Conclusion ............................................ 112
7  Diagnosis of field-relevant exposure and organism
   performance using metabolic fingerprints of M. spicatum .... 114
   7.1  Concentration-fingerprint relationships - more than
        the sum of its single components ...................... 115
   7.2  From lab to field - metabolic responses at different
        tiers, compared to environmental exposure & directed
        by study design ....................................... 119
        7.2.1  The influence of exposure-relevant and
               confounding factors ............................ 119
        7.2.2  Sensitivity - a matter of population state
               and data evaluation? ........................... 124
        7.2.3  Discriminative power through specific pattern
               and study design ............................... 126
   7.3  A broad response spectrum of metabolic fingerprints -
        the basis for MELI-based effect extrapolation ......... 128
        7.3.1  Characteristic metabolic responses along the
               effect cascade ................................. 128
        7.3.2  The MELI links effect progression across
               different biological response levels............ 132
   7.4  Reflecting the central hypotheses ..................... 135
8  A perspective for field and MELI applications .............. 137
   8.1  Applicability of metabolic fingerprinting for
        environmental monitoring .............................. 137
   8.2  GC-MS-based fingerprints of M. spicatum as
        monitoring tool? ...................................... 139
   8.3  MELI and threshold concentrations as tools for
        predicting adverse effects ............................ 141
   8.4  Further applications .................................. 142
   References ................................................. 143

A1 Facts about GC-MS-based metabolic fingerprinting
   approaches - in general and applied to M. spicatum ......... 158
A2 Additional Figures and Tables for Chapter 5 & 7 ............ 172

List of publications .......................................... 177
Danksagung /Acknowledgements .................................. 179
Eidesstattliche Versicherung .................................. 181


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