Details zur Publikation

Referenztyp Zeitschriften
DOI / URL Link
Titel (primär) Predicting hexadecane–air equilibrium partition coefficients (L) using a group contribution approach constructed from high quality data
Autor Brown, T.N.;
Journal / Serie SAR and QSAR in Environmental Research
Erscheinungsjahr 2014
Department AUC;
Band/Volume 25
Heft 1
Sprache englisch;
POF III (gesamt) T42;
Keywords hexadecane–air partition coefficient; group contribution method; QSPR; LFER; iterative fragment selection; complex chemicals
UFZ Querschnittsthemen RU3;
Abstract A group contribution-based quantitative structure–property relationship (QSPR) for the
hexadecane–air equilibrium partition coefficients (L) of organic chemicals is developed
using the iterative fragment selection (IFS) approach. This new QSPR includes in its training
and external validation data sets L values for a large number of structurally complex
chemicals measured by the same group using consistent methods. The resulting QSPR has
better predictive power than other prediction methods trained primarily using data for
chemicals of simpler structures, and measurements of L values from diverse sources. For a
subset of chemicals in which the L values have non-additive effects caused by intramolecular
hydrogen bonds, the new QSPR gives much better performance in comparison to the
most commonly used prediction method.
ID 14271
dauerhafte UFZ-Verlinkung https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=14271
Brown, T.N. (2014):
Predicting hexadecane–air equilibrium partition coefficients (L) using a group contribution approach constructed from high quality data
SAR QSAR Environ. Res. 25 (1), 51 - 71