Abstract
Abstract The objective of the work was to assess the utility of an objective measure of “similarity” between chemicals for assisting in the choice of appropriate chemicals for training sets used to construct QSARs for aquatic toxicity. Measures of molecular similarity were assessed using regression analysis and hierarchical cluster analysis. A group of 18 alcohols, all non-polar narcotics, were selected for the assessment and derivation of the basic QSAR. A good correlation was shown to exist for the selected chemicals between log P and toxicity. However, this correlation was significantly reduced when two chemicals which exhibit toxicity by a different mode of action were introduced into the training set. Measurement of molecular similarity was investigated as an objective means of identifying the two outlier chemicals. Similarity indices were calculated and autocorrelograms plotted for the selected alcohols and outlier chemicals using commercially available software. Statistical analysis of the similari...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
