Relationship of air sampling rates of semipermeable membrane devices with the properties of organochlorine pesticides

Abstract

The organochlorine pesticides (OCP) in Eastern-Barvaria at Haidel 1160 m a.s.l. were monitored with a low volume active air sampler and semi-permeable membrane devices (SPMD). The air sampling rates (Rair) of SPMD for OCP were calculated. Quantitative structure-property relationship (QSPR) models of Rair of SPMD were developed for OCP with partial least square (PLS) regression. Quantum chemical descriptors computed by semi-empirical PM6 method were used as predictor variables. The cumulative variance of the dependent variable explained by the PLS components and determined by cross-validation (Q(2)cum), for the optimal models, is 0.637, indicating that the model has good predictive ability and robustness, and could be used to estimate Rair values of OCP. The main factors governing Rair of OCP are intermolecular interactions and the energy required for cave-forming in dissolution of OCP into triolein of SPMD.