Abstract
The carcinogenic potency (TD 50) of a set of 62 nitrosocompounds is predicted, applying the QSAR theory. Around thousands of molecular descriptors obtained from the DRAGON 2.1 software are used in order to model the toxicological property bioassay in female rat and considering the water as route of administration. For building the regression model three different methods of variable selection are used, namely the Forward Stepwise Regression, the Genetics Algorithms, and an alternative of the Elimination Method: the Replacement Method. The Replacement Method is used, for the first time, to predict the carcinogenic potency, achieving the best results. The best obtained model had seven variables and it was able to explain 84.3% of the experimental variance after removing 6 chemicals, which are considered as outliers.
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.
