Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K (OC)) for polyhalogenated POPs

作者：Jagiello Karolina; Sosnowska Anita; Walker Sharnek; Haranczyk Maciej; Gajewicz Agnieszka; Kawai Toru; Suzuki Noriyuki; Leszczynski Jerzy; Puzyn Tomasz^*

来源：Structural Chemistry, 2014, 25(3): 997-1004.

DOI：10.1007/s11224-014-0419-1

• Persistent organic pollutants
• Organic carbon/water partition coefficient
• QSPR
• Quantum-mechanical descriptors

The organic carbon/water partition coefficient (K (OC)) is one of the most important parameters describing partitioning of chemicals in soil/water system and measuring their relative potential mobility in soils. Because of a large number of possible compounds entering the environment, the experimental measurements of the soil sorption coefficient for all of them are virtually impossible. The alternative methods, such as quantitative structure-property relationship (QSPR techniques) have been applied to predict this important physical/chemical parameter. Most available QSPR models have been based on correlations with the n-octanol/water partition coefficient (K (OW)), which enforces the requirement to conduct experiments for obtaining the K (OW) values. In our study, we have developed a QSPR model that allows predicting logarithmic values of the organic carbon/water partition coefficient (log K (OC)) for 1,436 chlorinated and brominated congeners of persistent organic pollutants based on the computationally calculated descriptors. Appling such approach not only reduces time, cost, and the amount of waste but also allows obtaining more realistic results.

• 出版日期2014-6