QSAR of ecotoxicological data on the basis of data-driven if-then-rules

A rather small data matrix of seven chemicals and 17 different ecotoxicological end points is examined by methods of Discrete Mathematics. Especially, the lattice theory and its variant, the Formal Concept Analysis may be an attractive tool to analyze Quantitative Structure Activity Relationships, w...

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Bibliographic Details
Published in:Ecotoxicology (London) 2002-10, Vol.11 (5), p.337-337
Main Authors: Pudenz, Stefan, Brüggemann, Rainer, Bartel, Hans-Georg
Format: Article
Language:English
Subjects:
Animals
Crustacea
Crustacea - drug effects
Daphnia - drug effects
Daphnia magna
Ecological effects
Ecosystem
Ecotoxicology
Models, Statistical
Orconectes
Orconectes immunis
Photobacterium - drug effects
Photobacterium phosphoreum
Structure-Activity Relationship
Toxicity Tests - statistics & numerical data
Water Pollutants, Chemical - toxicity
Online Access:Get full text
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Summary:A rather small data matrix of seven chemicals and 17 different ecotoxicological end points is examined by methods of Discrete Mathematics. Especially, the lattice theory and its variant, the Formal Concept Analysis may be an attractive tool to analyze Quantitative Structure Activity Relationships, when a numerical functional approach is not at hand. The central item is the so called concept, which is a pair of subsets: A subset of molecules and a subset of properties which correspond to each other. The concepts are partially ordered due to a subset relation. From this subset relation, if-then-rules are derived, which aim to relate the structure of molecules with their ecotoxicological properties. For example, the following chemical rule is found: Cl --> (2A,2C,2M). That means, all substances considered here having a "-Cl" as structural code have a medium ecotoxicological effect on Daphnia magna, Orconectes immunisare (Crustacea) and on Photobacterium phosphoreum, at least within the training set.
ISSN:0963-9292
1573-3017
DOI:10.1023/A:1020501204807