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Indoor and Built Environment, Vol. 5, No. 6, 334-340 (1996)
DOI: 10.1177/1420326X9600500605

Environmental Modelling Based on a Structural Fragments Approach

Fredrik Lindgren

CEC, European Chemicals Bureau, TP 280, Ispra, Italy

Johan Nouwen

CEC, European Chemicals Bureau, TP 280, Ispra, Italy

Hélène Loonen

CEC, European Chemicals Bureau, TP 280, Ispra, Italy

Andrew Worth

CEC, European Chemicals Bureau, TP 280, Ispra, Italy

Björn Hansen

CEC, European Chemicals Bureau, TP 280, Ispra, Italy

Walter Karcher

CEC, European Chemicals Bureau, TP 280, Ispra, Italy

Today, predictive methods like Quantitative Structure-Activity Relationships (QSARs) play an important role in setting the priorities for risk assessment of chemicals. However, when a large number of compounds (>200) have to be considered, limitations arise on which physico-chemical variables to use. In this paper, a fast and easy way of chemically characterising compounds has been investigated. A QSAR is a regression model that relates the variation in the biological activity (y-matrix) within a homogenous series of compounds to their chemical and structural properties (x-matrix). The descriptor variable matrix (x) may be constructed from a multitude of variables indicating either the presence or absence of predefined structural fragments. The present paper investigates the possibilities and limitations of using such a derived x-matrix in cases of QSARs and environmental modelling. The approach is used in two examples, which both gave positive results.

Key Words: Structural fragments • QSAR • Environmental modelling • Partial Least Squares


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