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

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 (R _air) of SPMD for OCP were calculated. Quantitative structure-property relationship (QSPR) models of R _air 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 R _air values of OCP. The main factors governing R _air of OCP are intermolecular interactions and the energy required for cave-forming in dissolution of OCP into triolein of SPMD.