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.
Part 2: QSPR
models for prediction of excess molar volume and liquid density using neural networks.
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
Topological indices (TIs) proposed by the group of mathematical chemists that is final result of a logic and mathematical procedure which can be used for translating chemical constitution into numerical values for QSPR
Caco-2 cell permeability vs human gastrointestinal absorption: QSPR
approach is based on the assumption that the variation of the behavior of the compounds, as expressed by any measured physicochemical properties, can be correlated with numerical changes in structural features of all compounds, termed "molecular descriptors" (4-7).
The Merrifield--Simmons index [1-3] is one of the topogical indices whose mathematical properties were studied in some detail [4-12] whereas its applicability for QSPR
and QSAR was examined to a much lesser extent; in  it was shown that [sigma]--index is correlated with the boiling points.
studies on sulfonamides have been made using recently introduced topological methodology.
A successful QSPR
model has the ability to survey a list of possible candidates.
Topological Indices and Related Descriptors in QSAR and QSPR
The module guides users, step by step, through the QSPR