Novel QSAR Models for Predicting Toxicity of Chemicals to Aquatic Organisms and Identifying the Mode of Action
Poster May 05, 2011
Kiril Lanevskij, Liutauras Juska, Remigijus Didziapetris and Pranas Japertas
The utilized modelling approach was validated by applying the same principles to develop a predictive model for IGC50 (50% inhibitory growth concentration) to protozoan Tetrahymena pyriformis. This model was submitted as an entry for environmental toxicity prediction challenge hosted by CADASTER project. The model derived using known IGC50 values for 644 compounds was identified among the winners achieving RMSE under 0.8 log units for blind validation set of 120 chemicals. It is also demonstrated that the chemicals Mode of Action (MOA) can be determined using a simple set of structural fragments associated with certain MOA classes.
A New Tool for the Automated Sample Preparation of Whole Blood Samples by LC-MS using a Commercial AutosamplerPoster
Automated sample preparation reduces the costs per sample and minimizes sample handling errors. Usually expensive and highly specialized pipetting robots are used. However, most of these systems are not designed with a direct interface for LC-MS applications. In addition common pipetting systems are not optimized for smaller scale sample series. Here we present a new tool for liquid handling of whole blood samples and direct sample injection.
Characterization of Heavily Contaminated Sites using NMR SpectroscopyPoster
NMR spectroscopy provides a unique analytical approach to present a more complete an unbiased understanding of the composition of NAPLs at many contaminated sites.READ MORE
PAL SPME Arrow for the determination of volatile organic compounds in water by GC-MS after headspace-solid-phase microextraction (HS-SPME) according to German standard method DIN 38 407-41Poster
Robust and sensitive determination of volatile organic compounds in water by headspace solid phase microextraction (HS-SPME) according to German standard method DIN 38 407-41READ MORE