- QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.
QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.
European journal of medicinal chemistry (2007-07-17)
A A Toropov, A P Toropova, I Raska
PMID17629592
ABSTRACT
Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the following: n=17, R(2)=0.9841, s=0.634, F=931 (training set); n=7, R(2)=0.9928, s=0.773, F=690 (test set). Using this approach for modeling octanol/water partition coefficient for a set of organic compounds gives a model that is statistically characterized by n=69, R(2)=0.9872, s=0.156, F=5184 (training set) and n=70, R(2)=0.9841, s=0.179, F=4195 (test set).
MATERIALS
Product Number
Brand
Product Description
Sigma-Aldrich
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 5 mm × 8 in. , ultra-thin wall
Sigma-Aldrich
Trichlorofluoromethane solution, NMR reference standard, 10% in acetone-d6 (99.9 atom % D), TMS 6 %, 1,2-dichloro-1,1-difluoroethane 1 %
Pyrene, BCR®, certified reference material
Benzo[k]fluoranthene, BCR®, certified reference material
Supelco
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 5 mm × 8 in.