Improvement of aquatic pollutant partition coefficient correlations using 1D molecular descriptors — chlorobenzene case study

摘要: Partition coefficients between environmental compartments are essential parameters in any predictive models on pollutants’ fate various emission scenarios. When sufficient experimental data not available, empirical algebraic capable of predicting the pollutant partitioning characteristics based bulk physico-chemical properties or molecular structural features. use sophisticated rules detailed 2D–3D descriptors is available as a quick option, inexpensive, simple correlations solely octanol-1-ol (octanol)-water partition (Kow) extensively employed. The present study investigates enhancing adequacy such hydrophobicity-based by adding 1D descriptors, readily identifiable inspecting substance structure (i.e. number chlorine atoms bound to aromatic rings, 5- 6-atom etc.), addition pollutant’s solubility water. Exemplification made for water-biota (fish)-sediment chlorobenzenes (CBz).