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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

초록

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

제품 번호

브랜드

제품 설명

Supelco

Fluorene, analytical standard

Supelco

Pyrene, analytical standard

Sigma-Aldrich

Cyclopentene, 96%

Sigma-Aldrich

1-Chloroheptane, 99%

Sigma-Aldrich

Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 10 mm × 8 in.

Sigma-Aldrich

Pyrene, sublimed grade, 99%

Supelco

Cholecalciferol (D3), analytical standard

Supelco

Phylloquinone (K1), analytical standard

Supelco

Decane, analytical standard

Supelco

Benzo[b]fluoranthene, analytical standard

Supelco

Anthracene, analytical standard

Sigma-Aldrich

Benzo[b]fluoranthene, 98%

Sigma-Aldrich

1-Methylnaphthalene, ≥95%

Sigma-Aldrich

Ethylbenzene solution, NMR reference standard, 5% in chloroform-d (99.8 atom % D), TMS 1 %, NMR tube size 5 mm × 7 in.

Sigma-Aldrich

Anthracene, sublimed grade, ≥99%

Supelco

Benzo[b]fluoranthene, certified reference material, TraceCERT^®, Manufactured by: Sigma-Aldrich Production GmbH, Switzerland

Sigma-Aldrich

Ethylbenzene solution, NMR reference standard, 10% in chloroform-d (99.8 atom % D)

Sigma-Aldrich

Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d ("100%", 99.96 atom % D)

Sigma-Aldrich

Undecane, ≥99%

Sigma-Aldrich

Fluorene, 98%

Sigma-Aldrich

4-Aminobenzoic acid, ReagentPlus^®, 99%

Sigma-Aldrich

Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 8 mm × 8 in.

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.

Sigma-Aldrich

Propylbenzene, 98%

Sigma-Aldrich

Ethylbenzene solution, NMR reference standard, 5% in chloroform-d (99.8 atom % D), TMS 2 %, NMR tube size 5 mm × 8 in.

Sigma-Aldrich

Benz[b]anthracene, 98%

Sigma-Aldrich

1-Chloropropane, 98%

Sigma-Aldrich

p-Cymene, ≥97%, FG

Sigma-Aldrich

Vitamin D₂ solution, 100 μg/mL in ethanol, 98% (CP)

Sigma-Aldrich

Butylbenzene, ≥99%