iSafeRat HA-QSARs currently covered at KREATiS
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OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW)

iSafeRat® KOW study can test the hydrophobicity (as log KOW) of a substance

Study/studies replaced and value reported:
  • OECD 107 (Partition coefficient (n-octanol/water): Shake flask method)
  • OECD 117 (Partition coefficient (n-octanol/water): High Performance Liquid Chromatography (HPLC) method)
  • OECD 123 (Partition coefficient (n-octanol/water): Slow-stirring method
Domain:
  • organic chemicals: non-ionic linear/cyclic, aliphatic/olefinic/aromatic, oxygenated (or not) compounds and thiols (except for epoxydes, peroxydes and polyalcohols)
  • log KOW between 0 and 10 and possibly higher
Methodology:
  • Core-Centred Contribution Fragment Approach (see tutorial)
  • GSE (see tutorial) from high quality solubility study result provided by the client
Accuracy:

As accurate as an OECD 107 study
(confidence limits on develoment)

Click for further information & price list
Kreatis, Knowledge & research in environment and toxicology in silico - QSAR REACH alternative
®KREATiS
December 2018
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