Molecular descriptors – an useful tool for assessing the physico-chemical properties of hallucinogenic drugs of abuse

Molecular descriptors play a fundamental role in chemistry and pharmaceutical sciences, being defined as a way to transform molecules into a set of numbers, allowing the mathematical assessment of the chemical information characterizing a molecule. This study presents the usefulness of molecular descriptors for the determination of physico-chemical properties of a series of new hallucinogenic amphetamines. Molecular descriptors of these compounds was performed with the Dragon 5.5 software. The chemometric processing of the information allowed the determination of structural correlations (similarities) between this class of designer drugs and an unknown compound.

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Estimation of the retention behaviour of s-triazine derivatives applying multiple regression analysis of selected molecular descriptors

Acta periodica technologica ◽

10.2298/apt1344229j ◽

2013 ◽

pp. 229-237 ◽

Cited By ~ 1

Author(s):

Lidija Jevric ◽

Sanja Podunavac-Kuzmanovic ◽

Strahinja Kovacevic ◽

Natasa Kalajdzija ◽

Bratislav Jovanovic

Keyword(s):

Dissociation Constant ◽

Water Solubility ◽

Molecular Descriptors ◽

Chemical Properties ◽

Log P ◽

Retention Factors ◽

Solute Retention ◽

Physico Chemical ◽

Hydrophilic Lipophilic Balance ◽

Triazine Derivatives

The estimation of retention factors by correlation equations with physico-chemical properties can be of great helpl in chromatographic studies. The retention factors were experimentally measured by RP-HPTLC on impregnated silica gel with paraffin oil using two-component solvent systems. The relationships between solute retention and modifier concentration were described by Snyder?s linear equation. A quantitative structure-retention relationship was developed for a series of s-triazine compounds by the multiple linear regression (MLR) analysis. The MLR procedure was used to model the relationships between the molecular descriptors and retention of s-triazine derivatives. The physicochemical molecular descriptors were calculated from the optimized structures. The physico-chemical properties were the lipophilicity (log P), connectivity indices (?), total energy (Et), water solubility (log W), dissociation constant (pKa), molar refractivity (MR), and Gibbs energy (GibbsE) of s-triazines. A high agreement between the experimental and predicted retention parameters was obtained when the dissociation constant and the hydrophilic-lipophilic balance were used as the molecular descriptors. The empirical equations may be successfully used for the prediction of the various chromatographic characteristics of substances, with a similar chemical structure.

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Determination of physico chemical properties of biodiesel from Citrullus lanatus seeds oil and diesel blends

Industrial Crops and Products ◽

10.1016/j.indcrop.2018.06.002 ◽

2018 ◽

Vol 122 ◽

pp. 702-708 ◽

Cited By ~ 25

Author(s):

S. Sani ◽

M.U. Kaisan ◽

D.M. Kulla ◽

A.I. Obi ◽

A. Jibrin ◽

...

Keyword(s):

Citrullus Lanatus ◽

Chemical Properties ◽

Physico Chemical

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Determination of Physico-Chemical Properties of Effluents from Soap Industry in Amravati

Current Approaches in Science and Technology Research Vol. 13 ◽

10.9734/bpi/castr/v13/3425f ◽

2021 ◽

pp. 57-61

Author(s):

Sonal Mundhada

Keyword(s):

Chemical Properties ◽

Soap Industry ◽

Physico Chemical

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Diagnostics of boron deficiency for plants in reference to boron concentration in the soil solution

Plant Soil and Environment ◽

10.17221/306/2013-pse ◽

2013 ◽

Vol 59 (No. 8) ◽

pp. 372-377 ◽

Cited By ~ 5

Author(s):

W. Szulc ◽

B. Rutkowska

Keyword(s):

Soil Properties ◽

Soil Solution ◽

Boron Concentration ◽

Chemical Properties ◽

Boron Deficiency ◽

Organic C ◽

Physico Chemical ◽

Nutritional Needs ◽

Cultivated Soils

The determination of a range of boron concentration in the soil solution, evaluation of the effect of physico-chemical soil properties on boron concentration in the soil solution as well verification whether boron quantity in the soil solution is sufficient for nutritional needs of selected plants cultivated in Poland were comprised. Average boron concentration in the soil solution of Poland’s cultivated soils ranges from 0.59 to 5.07 µmol/L and is differentiated by physico-chemical properties of soil. Taking into account decreasing effects of soil properties on the increase of boron concentration in the soil solution, the soil properties can be arranged as follows: organic C ><br />soil abundance in available boron > soil texture > soil pH. The minimum boron quantity observed in the soil solution of Poland’s cultivated soils was not sufficient to fulfil nutritional needs of the plants. The maximum boron quantity observed secured nutritional needs of cereals and potatoes but not those of rape plants and sugar beets. Based on the study it can be concluded that the measurement of the concentration of boron in the soil solution can be used in the diagnosis of deficiency of this element for crops.

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Correlations between Molecular Descriptors from Various Volatile Organic Compounds and Photocatalytic Oxidation Kinetic Constants

International Journal of Chemical Reactor Engineering ◽

10.1515/ijcre-2012-0052 ◽

2013 ◽

Vol 11 (2) ◽

pp. 799-813 ◽

Cited By ~ 1

Author(s):

Cécile Raillard ◽

Valérie Héquet ◽

Bifen Gao ◽

Heyok Choi ◽

Dionysios D. Dionysiou ◽

...

Keyword(s):

Volatile Organic Compounds ◽

Organic Compounds ◽

Photocatalytic Oxidation ◽

Molecular Descriptors ◽

Equilibrium Constants ◽

Oxidation Kinetic ◽

Chemical Properties ◽

Physico Chemical ◽

Degradation Rates ◽

Volatile Organic

Abstract The photocatalytic oxidation of seven typical indoor volatile organic compounds (VOCs) is experimentally investigated using novel nanocrystalline TiO2 dip-coated catalysts. Not only the role of hydrophilicity of the reactants but also other physico-chemical properties and molecular descriptors are studied and related to kinetic and equilibrium constants. The main objective of this work consists in establishing simple relationships that will be useful to deepen the understanding of gas-phase heterogeneous photocatalytic mechanisms and for the prediction of degradation rates of these VOCs using an indoor air treatment process.

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Determination of Physico-chemical Properties of Aonla (Emblica officinalis Gaerth) Fruits among Different Populations in Garhwal Himalaya

International Journal of Fruit Science ◽

10.1080/15538362.2020.1822264 ◽

2020 ◽

Vol 20 (sup3) ◽

pp. S1579-S1589

Author(s):

Dinesh Chandra Naithani ◽

J.M.S. Rawat ◽

Bhupendra Singh ◽

Vinod Prasad Khanduri ◽

Manoj Kumar Riyal

Keyword(s):

Chemical Properties ◽

Garhwal Himalaya ◽

Emblica Officinalis ◽

Physico Chemical ◽

Different Populations

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Analysis of Teos Silicon Dioxide: The Identification of Carbonatious Contaminants

MRS Proceedings ◽

10.1557/proc-500-97 ◽

1997 ◽

Vol 500 ◽

Cited By ~ 1

Author(s):

M. L. Pereira Da Silva ◽

A. Romanelli Cardoso ◽

J. J. Santiago-Aviles

Keyword(s):

Surface Characterization ◽

Chemical Properties ◽

Total Carbon ◽

Electrical Characteristics ◽

Total Carbon Content ◽

Raman Scattering Spectroscopy ◽

Physico Chemical ◽

Organometallic Precursors ◽

Deposited Films

ABSTRACTThis work presents the analysis performed on a SiO2 film deposited from organometallic precursors with the aim of correlating their physico-chemical properties including electrical characteristics with processing variables. The characterization tools used in this study included SEM for film homogeneity; SIMS for the determination of total carbon content; FT-MS and Raman scattering spectroscopy for surface characterization. GC-MS was used to understand the electrochemical reactions taking place while performing I-V characteristics measurements.The use of these multiple characterization techniques pointed out to deposited films with reasonable deposition characteristics but poor electrical ones. Phase segregated heterogeneity's rich in carbonatious residues influenced the degradation of the electrical characteristics.

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