In addition, an external dataset of 25 polymers compiled from several experimental studies [6-8] was considered to compare QSPR predictions with molar group contribution method.
In this study, the QSPR model attempts to capture these effects through its various descriptors in Eq.
This is why the EU-implemented REACH regulation recommends valid QSPRs
for predicting ecotoxicity when experimental data are not available.
TIs contain valuable structural information as evidenced by the success of their widespread applications in QSAR and QSPR.
1999, The Graph Description of Chemical Structures; in : Topological Indices & Related Descriptors in QSAR and QSPR, Eds.
The aim of this study was to produce a robust QSPR model that could predict the dielectric constant values from a training set of 45 polymers with extensive structural diversity, and then the model was validated with 12 polymers in the test set.
There are two approaches to resolve this problem in most QSPR studies about polymers: (1) using the monomer structure as representative of the corresponding polymer (10), (12), (16), (33) and (2) using the repeat unit end-capped with two hydrogen atoms as representative (9), (11), (15-17), (23).
The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR
g] values for polymers on the basis of QSPR
models (3), (7-12).
The module guides users, step by step, through the QSPR
ProjectLeader also provides a mechanism for completing computer-aided chemistry research projects by performing QSAR (quantitative structure activity relationships) and QSPR
(quantitative structure property relationships) analyses.
The first WebLab Polymer Explorer module uses the well-validated QSPR
technology of MSI's Synthia product," said Dr.