Structure-activity relationships in toxicology and ecotoxicology: An assessment

Toxicology in Vitro : an International Journal Published in Association with BIBRA
L TurnerD Roberts


A critical assessment of the scope, applicability and limitations of structure-activity relationships (QSARs) in toxicology and ecotoxicology opens with a general explanation of QSARs and a description of the components of a QSAR (chemical descriptors, biological descriptors and the techniques used to seek a relationship between them). The main statistical terms used to assess the validity of certain types of QSAR are briefly explained and attention is drawn to a number of common errors in the statistical assessments. This is followed by a detailed analysis of 18 typical QSAR publications, which were chosen to represent the main types of chemical and biological descriptors that have been studied and a range of techniques for deriving the structure-activity relationships. A discussion of the strengths, weaknesses, applicability and limitations of QSARs is based on the above analysis, and some conclusions and recommendations are offered. The most important recommendation is that, at present, QSARs should not be used in isolation for making decisions that affect the health of humans or other species.


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May 1, 1990·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·J C PhillipsG C Hard
Oct 1, 1994·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·M C CallejaG Persoone
Feb 1, 1994·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·M C CallejaP Geladi
Feb 1, 1990·Journal of the American Society for Mass Spectrometry·J A FreemanD W Kuehl
Jan 1, 1995·SAR and QSAR in Environmental Research·S Baláz
Feb 6, 1999·SAR and QSAR in Environmental Research·T A RoyJ J Yang
Mar 7, 2009·Chemical Reviews·Stefan Balaz
Jan 1, 1992·Free Radical Research Communications·M Paulino-BlumenfeldA O Stoppani

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