Publication Details |
Category | Text Publication |
Reference Category | Journals |
DOI | 10.1039/c6em00555a |
Title (Primary) | 3D-QSAR predictions for bovine serum albumin–water partition coefficients of organic anions using quantum mechanically based descriptors |
Author | Linden, L.; Goss, K.-U.; Endo, S. |
Source Titel | Environmental Science-Processes & Impacts |
Year | 2017 |
Department | AUC |
Volume | 19 |
Issue | 3 |
Page From | 261 |
Page To | 269 |
Language | englisch |
UFZ wide themes | RU3; |
Abstract |
Ionic
organic chemicals are a class of chemicals that is released in the environment
in a large amount from anthropogenic sources. Among various chemical and
biological processes, binding to serum albumin is particularly relevant for the
toxicokinetic behavior of ionic chemicals. Several experimental studies showed
that steric effects have a crucial influence on the sorption to bovine serum
albumin (BSA). In this study, we investigated whether a 3D quantitative
structure–activity relationship (3D-QSAR) model can accurately account for
these steric effects by predicting the BSA–water partition coefficients (KBSA/water) of neutral and anionic organic
chemicals. The 3D-QSAR tested here uses quantum mechanically derived local
sigma profiles as descriptors. In general, the 3D-QSAR model was able to
predict the partition coefficients of neutral and anionic chemicals with an
acceptable quality (RMSEtest set 0.63 ± 0.10, Rtest set2 0.52 ± 0.15, both for log |
Persistent UFZ Identifier | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=18576 |
Linden, L., Goss, K.-U., Endo, S. (2017): 3D-QSAR predictions for bovine serum albumin–water partition coefficients of organic anions using quantum mechanically based descriptors Environ. Sci.-Process Impacts 19 (3), 261 - 269 10.1039/c6em00555a |