Abstract
A QSAR strategy for screening toxic substances and identifying priorities for testing has been applied to haloalkanes with the objective of modelling their reaction rate constant with the hydroxyl radical in the gas phase, k(OH). A model has been calibrated using a training set of nine haloalkanes selected from a series of 58 by means of a statistical design. The model correlating the rate constant with 12 structural descriptors was obtained using partial least squares (PLS), and found to explain almost 90% of the variation in k(OH). Its predictive capability was tested using 16 validation compounds not included in the model calibration. The analysis indicated that several structural variables simultaneously contribute to the variation in k(OH). A simplified multivariate model based on qualitative and indicator variables has also been developed for estimating the rate constant of haloalkanes, aliphatic alcohols, ketones and aldehydes. The multi-class model was developed under the assumption of a similar mechanism of reaction with the hydroxyl radical.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.