title: CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals.
abstract: Quantitative structure property relationship (QSPR) studies on per- and polyfluorinated chemicals (PFCs) on melting point (MP) and boiling point (BP) are presented. The training and prediction chemicals used for developing and validating the models were selected from Syracuse PhysProp database and literatures. The available experimental data sets were split in two different ways: a) random selection on response value, and b) structural similarity verified by self-organizing-map (SOM), in order to propose reliable predictive models, developed only on the training sets and externally verified on the prediction sets. Individual linear and non-linear approaches based models developed by different CADASTER partners on 0D-2D Dragon descriptors, E-state descriptors and fragment based descriptors as well as consensus model and their predictions are presented. In addition, the predictive performance of the developed models was verified on a blind external validation set (EV-set) prepared using PERFORCE database on 15 MP and 25 BP data respectively. This database contains only long chain perfluoro-alkylated chemicals, particularly monitored by regulatory agencies like US-EPA and EU-REACH. QSPR models with internal and external validation on two different external prediction/validation sets and study of applicability-domain highlighting the robustness and high accuracy of the models are discussed. Finally, MPs for additional 303 PFCs and BPs for 271 PFCs were predicted for which experimental measurements are unknown.
authors.affiliation: QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria (UI) via JH Dunant 3, Varese, 21100, Italy. paola.gramatica@uninsubria.it, bhhataba@gmail.com.
authors.forename: Barun
authors.initials: B
authors.lastname: Bhhatarai
authors.affiliation: Institute of Bioinformatics and Systems Biology, Helmholtz Zentrum Muenchen - German Research Center for Environmental Health (HMGU), Ingolstaedter Landstrasse 1, D-85764 Neuherberg, Germany.
authors.forename: Wolfram
authors.initials: W
authors.lastname: Teetz
authors.affiliation: School of Natural Sciences, Linnaeus University (LNU), SE-391 82, Kalmar, Sweden.
authors.forename: Tao
authors.initials: T
authors.lastname: Liu
authors.affiliation: School of Natural Sciences, Linnaeus University (LNU), SE-391 82, Kalmar, Sweden.
authors.forename: Tomas
authors.initials: T
authors.lastname: Öberg
authors.affiliation: Ideaconsult Ltd. (IDEA), 4A. Kanchev str., Sofia 1000, Bulgaria.
authors.forename: Nina
authors.initials: N
authors.lastname: Jeliazkova
authors.affiliation: Department of Analytical and Computer Chemistry, University of Plovdiv, 24 Tsar Assen Str., Plovdiv 4000, Bulgaria.
authors.forename: Nikolay
authors.initials: N
authors.lastname: Kochev
authors.affiliation: Department of Analytical and Computer Chemistry, University of Plovdiv, 24 Tsar Assen Str., Plovdiv 4000, Bulgaria.
authors.forename: Ognyan
authors.initials: O
authors.lastname: Pukalov
authors.affiliation: Institute of Bioinformatics and Systems Biology, Helmholtz Zentrum Muenchen - German Research Center for Environmental Health (HMGU), Ingolstaedter Landstrasse 1, D-85764 Neuherberg, Germany.
authors.forename: Igor V
authors.initials: IV
authors.lastname: Tetko
authors.affiliation: QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria (UI) via JH Dunant 3, Varese, 21100, Italy.
authors.forename: Simona
authors.initials: S
authors.lastname: Kovarich
authors.affiliation: QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria (UI) via JH Dunant 3, Varese, 21100, Italy.
authors.forename: Ester
authors.initials: E
authors.lastname: Papa
authors.affiliation: QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria (UI) via JH Dunant 3, Varese, 21100, Italy.
authors.forename: Paola
authors.initials: P
authors.lastname: Gramatica
keywords: Multiple linear regression (MLR); Neural network (NN); Partial least squares regression (PLSR); Perfluorinated chemicals (PFCs); Quantitative structure property relationship (QSPR)