OPERA models for predicting physicochemical properties and environmental fate endpoints.

ABSTRACT: The collection of chemical structure information and associated experimental data for quantitative structure-activity/property relationship (QSAR/QSPR) modeling is facilitated by an increasing number of public databases containing large amounts of useful data. However, the performance of QSAR models highly depends on the quality of the data and modeling methodology used. This study aims to develop robust QSAR/QSPR models for chemical properties of environmental interest that can be used for regulatory purposes. This study primarily uses data from the publicly available PHYSPROP database consisting of a set of 13 common physicochemical and environmental fate properties. These datasets have undergone extensive curation using an automated workflow to select only high-quality data, and the che

SUBMITTER: Mansouri K 

PROVIDER: S-EPMC5843579 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature