Environmental Modelling Based on a Structural Fragments Approach

Abstract

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.