A combined QSAR and partial order ranking approach to risk assessment

SAR and QSAR in Environmental Research
L Carlsen

Abstract

QSAR generated data appear as an attractive alternative to experimental data as foreseen in the proposed new chemicals legislation REACH. A preliminary risk assessment for the aquatic environment can be based on few factors, i.e. the octanol-water partition coefficient (Kow), the vapour pressure (VP) and the potential biodegradability of the compound in combination with the predicted no-effect concentration (PNEC) and the actual tonnage in which the substance is produced. Application of partial order ranking, allowing simultaneous inclusion of several parameters leads to a mutual prioritisation of the investigated substances, the prioritisation possibly being further analysed through the concept of linear extensions and average ranks. The ranking uses endpoint values (log Kow and log VP) derived from strictly linear 'noise-deficient' QSAR models as input parameters. Biodegradation estimates were adopted from the BioWin module of the EPI Suite. The population growth impairment of Tetrahymena pyriformis was used as a surrogate for fish lethality.

References

May 1, 2001·SAR and QSAR in Environmental Research·R BrüggemannR K Mishra
Aug 14, 2001·Journal of Chemical Information and Computer Sciences·R BrüggemannC E Steinberg
Jun 21, 2002·SAR and QSAR in Environmental Research·L CarlsenR Brüggemann
Sep 23, 2003·Journal of Chemical Information and Computer Sciences·Dorte LercheRainer Brüggemann
Mar 23, 2004·Journal of Chemical Information and Computer Sciences·Rainer BrüggemannLars Carlsen
Jan 26, 2005·Chemosphere·Frederik A M VerdonckPeter A Vanrolleghem
Nov 17, 2007·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Lars Carlsen

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Citations

Nov 20, 2009·Environmental Science and Pollution Research International·Kristina VoigtKarl-Werner Schramm
May 27, 2009·International Journal of Molecular Sciences·Lars Carlsen
Dec 6, 2014·Talanta·Lars CarlsenErkin Erzhigitov
Jan 8, 2008·Environmental Pollution·Lars Carlsen
Jan 26, 2017·Journal of Molecular Modeling·Marquita WatkinsJerzy Leszczynski
Dec 11, 2007·Toxicological Sciences : an Official Journal of the Society of Toxicology·Robert J KavlockEric Weber
Dec 17, 2009·PLoS Computational Biology·Sean EkinsMatthew D Krasowski

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