Experimental Determination of Polyparameter Linear Free Energy Relationship (pp-LFER) Substance Descriptors for Pesticides and Other Contaminants: New Measurements and Recommendations

摘要

Well-calibrated polyparameter linear free energy relationships (pp-LFERs) are an accurate way to predict partition coefficients (K) for neutral organic chemicals. In this work, pp-LFER substance descriptors of 111 environmentally relevant substances, mainly pesticides, were determined experimentally using gas chromatographic (GC) retention times and liquid/ liquid partition coefficients. The complete set of descriptors for 50 compounds are being reported here for the first time. Validation of the measured substance descriptors was done by comparing predicted and experimental log K for the systems octanol/water (K_(ow)), water/air (K_(wa)), and organic carbon/water (K_(oc)), all of which indicated a high reliability of pp-LFER predictions based on the determined descriptors (e.g., a root mean squared error of 0.39 for log K_(ow)). The descriptors presented in this work in combination with existing pp-LFER system equations substantially extend (and in some cases correct) our knowledge on partition properties of these 111 chemicals. In addition, the results of this work provide insight on some general guidelines with respect to the method combination best suited for deriving descriptors for environmentally relevant compounds.