@article{2f86fd63d382457ca9a0c8d1bb1e8d69,
title = "QSPR study about sampling rates of semipermeable membrane devices for monitoring of organochlorine pesticides in Alps air",
abstract = "Organochlorine pesticides (OCP) were monitored at the Weissfluhjoch site (Switzerland) and the top of Mt. Sonnblick (Austria) with a low volume active air sampler and semipermeable membrane devices (SPMD). The air sampling rates (Rair) of the SPMD for OCP were calculated. Statistical tests showed that there was no significant difference between Rair at the two different sampling sites. Quantitative structure-property relationship (QSPR) models of the Rair of the SPMD were developed for OCP using partial least square (PLS) regression. Quantum chemical descriptors computed by the 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 (Q2cum) was <0. 818 for each optimal model. This indicates that the model has good predictive ability and robustness. The Rair of the SPMD for OCP is related to the total energy, the van der Waals area and the total dipole moment of the OCP molecules. The main factors governing Rair values of OCP are intermolecular interactions and the energy required for cavity-formation in dissolution of OCP into triolein of the SPMD. The linear correlation coefficient between predicted and experimental values were all <0. 921.",
keywords = "air sampling rate, organochlorine pesticides, quantitative structure-property relationship, semipermeable membrane device",
author = "Zhu, {Xiu Hua} and Ding, {Guang Hui} and Walkiria Levy and Gert Jakobi and Ivo Offenthaler and Wolfang Moche and Peter Weiss and Schramm, {Karl Werner}",
note = "Funding Information: We would like to thank the Swiss Federal Office for the Environment (FOEN-BAFU) for financial support. The authors thank the following colleagues for basic work of site selection and sampling: N. Kr{\"a}uchi (Swiss Research Centre for Forests, Snow and Landscape), M. Kirchner (Helmholtz Zentrum M{\"u}nchen – German Research Center for Environmental Health) as well as G. Schauer and M. Staudinger from the Austrian Central Institute for Meteorology and Geodynamics (ZAMG) for their support during active air sampling. This work was supported by the National Natural Science Foundation of China (20877011), the State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences (KF2009-17), the Key Laboratory of Industrial Ecology and Environmental Engineering, China Ministry of Education (0802) and Scientific Research Foundation for Returned Overseas Chinese Scholars. The Monitoring Network in the Alpine Region for Persistent and other Organic Pollutants, MONARPOP, was funded by the EU Interreg III B Alpine Space Programme (Alpine Space) and by the participating partners. Funding Information: Sampling was conducted at two sites at different altitude. One site was at the Weissfluhjoch (code: CH), which is in the central Swiss Alps at 2663 m above sea level (a.s.l.). The other site was at the top of Mt. Sonnblick (code: AT) at 3106 m a.s.l. in the eastern Austria Alps. The Monitoring Network in the Alpine Region for Persistent and other Organic Pollutants (MONARPOP) was funded by the EU In-terreg III B Alpine Space Programme (Alpine Space) and by the participating partners. A number of ambitious goals have been set for this program. MONARPOP monitors POPs and other organic pollutants with respect to their long-range transport to remote alpine regions, prevalent source directions, loads within the alpine range, regional differences, variation with altitude, present stocks, load bound in forests of the alpine region, and possible biological effects. The project aims to provide information to decision markers. In the future, the evidence gathered during MONARPOP may help to assess the success of the Stockholm POP convention. Detailed information about the project is available in http://www.monarpop.at/downloads/ MONARPOP_Technical_Report.pdf.",
year = "2011",
month = jun,
doi = "10.1007/s11434-011-4511-2",
language = "English",
volume = "56",
pages = "1884--1889",
journal = "Chinese Science Bulletin",
issn = "1001-6538",
publisher = "Science in China Press",
number = "18",
}