MULTIVARIATE STRUCTURE PROPERTY RELATIONSHIPS (MSPR) OF PESTICIDES

Vapour pressures, aqueous solubilities, n-octanol/water partition coefficients, molecular weights, and Henry's law constants for 64 pesticides were obtained from the literature and analysed by means of Principal Component Analysis (PCA). Classical PCA displays underline structure-property relationships. However, interpretation of PCA requires reference to the original data matrix and comparisons made between every point. To overcome this problem, a novel graphical approach, based on collections of maps encoding the chemical and structural information included in the original data set, was used to interpret the results. Multivariate analyses coupled to graphical tools were useful for interpreting physicochemical properties of pesticides in terms of multivariate structure-property relationships (MSPR).