QSPR modeling of flash points: An update

QSPR modeling of flash points: An update

Quantitative structure–property relationship (QSPR) models for the flash points of 758 organic compounds are developed using geometrical, topological, quantum mechanical and electronic descriptors calculated by CODESSA PRO software. Multilinear regression models link the structures to their reported...

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Veröffentlicht in:Journal of molecular graphics & modelling 2007-09, Vol.26 (2), p.529-536
Hauptverfasser: Katritzky, Alan R., Stoyanova-Slavova, Iva B., Dobchev, Dimitar A., Karelson, Mati
Format: Artikel
Sprache:eng
Schlagworte:
Artificial neural networks
BLMR
CODESSA PRO
Flash point
Linear Models
Organic Chemicals - chemistry
QSPR
Quantitative Structure-Activity Relationship
Quantum Theory
Software
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Zusammenfassung:Quantitative structure–property relationship (QSPR) models for the flash points of 758 organic compounds are developed using geometrical, topological, quantum mechanical and electronic descriptors calculated by CODESSA PRO software. Multilinear regression models link the structures to their reported flash point values. We also report a nonlinear model based on an artificial neural network. The results are discussed in the light of the main factors that influence the property under investigation and its modeling.
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2007.03.006