Abstract
Based on descriptors of n-octanol/water partition coefficients (log K ow), molecular connectivity indices, and quantum chemical parameters, several QSAR models were built to estimate the soil sorption coefficients (log K oc) of substituted anilines and phenols. Results showed that descriptor log K ow plus molecular quantum chemical parameters gave poor regression models. Further study was performed to improve the QSAR model by using artificial neural networks (ANNs). It showed that ANN model with suitable network architecture could make a better agreement between predicted and measured values of the soil sorption coefficients. The quality of the QSAR models confirmed the suitability of ANN to predict the soil sorption coefficients for polar organic chemicals of substituted anilines and phenols.
Published Version
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.
