Details zur Publikation

Referenztyp Zeitschriften
DOI / URL Link
Titel (primär) Determination of polyparameter linear free energy relationship (pp-LFER) substance descriptors for established and alternative flame retardants
Autor Stenzel, A.; Goss, K.U.; Endo, S.;
Journal / Serie Environmental Science & Technology
Erscheinungsjahr 2013
Department AUC;
Band/Volume 47
Heft 3
Sprache englisch;
POF III (gesamt) T42;
UFZ Querschnittsthemen 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.
ID 13492
dauerhafte UFZ-Verlinkung 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