Modeling octanol/water partition coefficients by molecular topology: chlorinated benzenes and biphenyls

@inproceedings{Sabljic1993ModelingOP,
  title={Modeling octanol/water partition coefficients by molecular topology: chlorinated benzenes and biphenyls},
  author={Aleksandar Sabljic and Hans Dr Guesten and Joop L. M. Hermens and Antoon Opperhuizen},
  year={1993}
}
Models based on chemical structure were developed for the accurate predictions of octanol/water partition coefficients (log K ow ) for chlorinated benzenes and biphenyls (PCBs). The molecular connectivity indices and other topological properties, readily available for all chemicals, were used as molecular descriptors. In the modeling process only K ow data measured by the direct slow-stirring method have been used. Derived models account for 99.9% of the variation in the log K ow data, and… CONTINUE READING

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