期刊
ENVIRONMENTAL SCIENCE & TECHNOLOGY
卷 47, 期 24, 页码 14204-14214出版社
AMER CHEMICAL SOC
DOI: 10.1021/es404150e
关键词
-
资金
- Helmholtz Impulse and Networking Fund through Helmholtz Interdisciplinary Graduate School for Environmental Research (HIGRADE)
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.
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