Publication Details

Category Text Publication
Reference Category Journals
DOI 10.1021/es304780a
Title (Primary) Determination of polyparameter linear free energy relationship (pp-LFER) substance descriptors for established and alternative flame retardants
Author Stenzel, A.; Goss, K.U.; Endo, S.
Source Titel Environmental Science & Technology
Year 2013
Department AUC
Volume 47
Issue 3
Page From 1399
Page To 1406
Language englisch
UFZ wide themes RU3;
Abstract Polyparameter linear free energy relationships (pp-LFERs) can predict partition coefficients for a multitude of environmental and biological phases with high accuracy. In this work, the pp-LFER substance descriptors of 40 established and alternative flame retardants (e.g., polybrominated diphenyl ethers, hexabromocyclododecane, bromobenzenes, trialkyl phosphates) were determined experimentally. In total, 251 data for gas-chromatographic (GC) retention times and liquid/liquid partition coefficients (K) were measured and used to calibrate the pp-LFER substance descriptors. Substance descriptors were validated through a comparison between predicted and experimental log K for the systems octanol/water (Kow), water/air (Kwa), organic carbon/water (Koc) and liposome/water (Klipw), revealing a high reliability of pp-LFER predictions based on our descriptors. For instance, the difference between predicted and experimental log Kow was <0.3 log units for 17 out of 21 compounds for which experimental values were available. Moreover, we found an indication that the H-bond acceptor value (B) depends on the solvent for some compounds. Thus, for predicting environmentally relevant partition coefficients it is important to determine B values using measurements in aqueous systems. The pp-LFER descriptors calibrated in this study can be used to predict partition coefficients for which experimental data are unavailable, and the predicted values can serve as references for further experimental measurements.
Persistent UFZ Identifier https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=13492
Stenzel, A., Goss, K.U., Endo, S. (2013):
Determination of polyparameter linear free energy relationship (pp-LFER) substance descriptors for established and alternative flame retardants
Environ. Sci. Technol. 47 (3), 1399 - 1406 10.1021/es304780a