Abstract
The quantitative structure–activity relationship (QSAR) of N-nitroso compounds (NOCs) for rat liver was developed by a topological sub-structural molecular-descriptors (TOPS-MODE) approach to predict non-liver-carcinogenic and liver-carcinogenic N-nitroso compounds based on a data set of 108 NOCs. Three descriptors calculated solely from the molecular structures of the compounds were selected by enhanced replacement method (ERM) and were weighted, respectively, with atomic weight, bond dipole moments and Abraham solute descriptor partition between water and aqueous solvent systems to indicate the importance of their roles in liver specificity. A detailed discussion on these three descriptors was carried out, and the contributions of different fragments to rat-liver specificity and the interactions among fragments were analyzed. Such results can offer some useful theoretical references for understanding the chemical structural and biological factors related to the liver-specific biological activity of NOCs.
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.
