Can Empirical Descriptors Reliably Predict Molecular Lipophilicity ? A QSPR Study Investigation
Journal Title: International Journal of engineering Research and Applications - Year 2017, Vol 7, Issue 5
Abstract
Reliable prediction of lipophilicity in organic compounds involves molecular descriptors determination. In this work, the lipophilicity of a set of twenty-three molecules has been determined using up to seven various empirical descriptors. According to Quantitative Structure Property Relationship (QSPR) method, a first set of fourteen molecules was used as training set whereas a second set of nine molecules was used as test set. Calculations made with empirical descriptors, after a severe statistical analysis, have led to establish a QSPR relation able to predict molecular lipophilicity with over 95% confidence.
Authors and Affiliations
Ouanlo OUATTARA, Thomas Sopi AFFI, Mamadou Guy-Richard KONE, Kafoumba BAMBA, Nahossé ZIAO
Keywords
Related Articles
- EP ID EP391111
- DOI 10.9790/9622-0705015056.
- Views 112
- Downloads 0
Re-use of Marble Waste as Filler Substitute in Bituminous Roads
This paper describes the re-use of marble waste as filler material in wearing course of bituminous roads which is the replacement of stone dust. Stone dust is conventionally used as filler by NHA, Pakistan. Modified mixe...
Design And Analysis Of 15:4 Compressor
Compressors play a significant role in high speed systems. Reduction of partial products takes much time and consume more power in the multiplier. But it will create more number of stages to reduce the partial product re...
An Analysis of the Effect of Heat Transfer on Internal Combustion Engines
In this paper, the temperature and nitric oxide concentrations are predicted using a numerical approach. The main application of this method is for the internal combustion engines. The predictions are made with the help...
An Examination of Surface Morphology and In-Situ Study on ASTM A106-Gr.B ‘CUI’ Piping in EDC Plant
Corrosion under Insulation (CUI) is one form of degradation on process piping and pressure vessels that occurs underneath insulation as a result of condensed steam that has been trapped in to the insulation due to the te...
Storage Efficiency Optimization of an Ultracapacitor Charged By a Photovoltaic Cell Using Simulated Annealing
Ultracapacitors are very power dense capacitors. Charge density of Ultracapacitors depends on the value of the capacitance and its voltage. Generally an Ultracapacitor with higher capacitance would support higher energy...