scholarly journals In Silico Taste – Toxicological Study of Chlorfenvinphos, Dichlofluanid, Fonofos, or Methacrifos Partial Degradation Products

2021 ◽  
Vol 8 (3) ◽  
Author(s):  
Kafa Khalaf Hammud
Keyword(s):  
In Silico ◽  
Degradation Products ◽  
Parent Compound ◽  
Toxicological Study ◽  
Bond Breakage ◽  
Toxic Material ◽  
Cellular Target ◽  
Partial Degradation ◽  
Materials Used ◽  
Living Organisms

Toxicity is important factor to human and environment and can be tested in lab and by computerized models. ProTox-II is in Silico method to assess safety of chemicals to minimize risk health threating to human and other living organisms in nature. Taste of material is another character can be calculated in Silico model like virtualtaste. Here, first attempt of using two computerized methods and hypothetical partial degradation products of four toxics materials used to control agricultural productivity was carried out to predicate taste and toxicity characters. LD50, Toxicity Class, organ and end point toxicities, Tox21-Nuclear receptor signaling and stress response pathways of Chlorfenvinphos, Dichlofluanid, Fonofos, and Methacrifos with their hypothetical degradation products were calculated. Hypothetical degradation products were a results of (C-C, C-O, C-N, C-S, C-P, P-O, P-S, or N-S) bond breakage. The hypothesized degradation chemicals showed that most of them were with sour taste and their toxicity were less class compared to the parent compound but not to non-toxic material (Class 6, LD50 more than 5000 mg/kg). Also, they were structurally toxics and could be interact with molecular cellular target resulting than parent compound if they presented in required concentration.

Lignans of western red cedar (Thuja plicata Donn). VI. Dihydroxythujaplicatin methyl ether

1967 ◽  
Vol 45 (3) ◽  
pp. 305-309 ◽  
Author(s):  
Harold MacLean ◽  
Koji Murakami
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Methyl Ether ◽  
Degradation Products ◽  
Parent Compound ◽  
Thuja Plicata ◽  
Red Cedar ◽  
Magnetic Resonance Data ◽  
Resonance Data ◽  
Thuja Plicata Donn

Proof of structure is presented for another lignan of the thujaplicatin series, 2,3-dihydroxy-2-(4″-hydroxy-3″,5″-dimethoxybenzyl)-3-(4′-hydroxy-3′-methoxybenzyl)-butyrolactone (I) (dihydroxythujaplicatin methyl ether). Analytical and spectral (ultraviolet, infrared, and nuclear magnetic resonance) data on derivatives and degradation products, in addition to the parent compound, are presented.

scholarly journals Natural Stones Used in the Orsi-Marconi Palace Façade (Bologna): A Petro-Mineralogical Characterization

Heritage ◽  
2020 ◽  
Vol 3 (4) ◽  
pp. 1109-1123
Author(s):  
Elena Marrocchino ◽  
Chiara Telloli ◽  
Martina Pedrini ◽  
Carmela Vaccaro
Keyword(s):  
Degradation Products ◽  
Mineralogical Composition ◽  
Structural Aspect ◽  
Historical Building ◽  
Mineralogical Characterization ◽  
X Ray ◽  
Polarized Microscopy ◽  
Mineralogical Study ◽  
Natural Stones ◽  
Materials Used

Ancient buildings are important components of the Italian Cultural Heritage and, since the Etruscan Period, Bologna (north-eastern Italy) has always been one of the most flourishing cities both culturally and economically in the Italian and European panorama. The Orsi-Marconi Palace in Bologna presents a monumental façade decorated with many sandstone ornaments of the 16th century. Different samples from different parts of the façade of the building were collected and firstly characterised by macroscopic observations to determine the structural aspect. A petro-mineralogical study on the surfaces of the samples was conducted using a stereomicroscope and Optical Transmitted Light Polarized Microscopy. In addition, X-Ray Fluorescence and X-Ray Powder Diffractometer analyses were carried out to better understand the mineralogical composition of the sandstone materials used and the degradation products from the façades of this historical building. The aim of this work was to better understand how to revalue the sandstone decorations severely affected by deterioration phenomena.

The decomposition of some organophosphorus insecticides and related compounds in plants

1955 ◽  
Vol 239 (663) ◽  
pp. 191-214 ◽  
Keyword(s):  
Hydrogen Peroxide ◽  
Organophosphorus Compounds ◽  
Degradation Products ◽  
Parent Compound ◽  
The Other ◽  
Acidic Group ◽  
Water Partition Coefficient ◽  
Unknown Structure ◽  
One Step ◽  
High Yields

To discover the reactions undergone in plants by organophosphorus compounds of the type used as insecticides the non-ionizable metabolites of several compounds were studied. Octamethylpyrophosphoramide (schradan) is degraded in four species of plants. Low yields of heptamethylpyrophosphoramide and a powerful anticholinesterase are obtained besides ionizable compounds. Oxidation of schradan with hydrogen peroxide and with oxygenated liver slices gives the same products in similar proportions. Thus plants probably degrade schradan by oxidation, producing mainly compounds unstable in water, which are hydrolyzed to substituted phosphoric acids. The powerful anticholinesterase is believed to be hydroxymethyl-heptamethylpyrophosphoramide from its chloroform/water partition coefficient and its yield in plants. It may, however, be octamethylpyrophosphoramidic oxide. Turnip plants also degrade the dimethylamide, monomethylamide, n -butylamide, iso propylamide and ethyl ester of tetramethylphosphorodiamidic acid. As these compounds contain no acidic group which can be removed by hydrolysis after oxidation, high yields of compounds extractable from water by chloroform are obtained. None of the parent compounds are hydrolyzed, nor are butyl or wopropyl groups removed in one step. Probably the dimethylamide is demethylated to the monomethylamide in a way similar to schradan. The physical properties of the degradation products of the other compounds indicate that only the dimethylamido groups are attacked, the other groups being inert. OO -diethyl O -ethylthioethyl phosphorothionate is converted in plants to at least three compounds extractable by chloroform. Their structures are unknown. OO -diethyl S -ethylthioethyl phosphorothiolate is oxidized rapidly in plants to OO -diethyl S -ethylsulphinylethyl phosphorothiolate and another compound of unknown structure, both of which are more stable in plants than the parent compound. The same products are formed by the action of hydrogen peroxide on the parent compound. Thus a number of organophosphorus compounds are degraded by oxidation in plants. There is no evidence that their hydrolysis is catalyzed.

Stereoselective epimerization of pilocarpine in aqueous solution as determined by 13C nuclear magnetic resonance spectroscopy

1976 ◽  
Vol 54 (13) ◽  
pp. 2094-2100 ◽  
Author(s):  
George A. Neville ◽  
Fariza B. Hasan ◽  
Ian C. P. Smith
Keyword(s):  
Degradation Products ◽  
Parent Compound ◽  
Imidazole Ring ◽  
Alkaline Treatment ◽  
Resonance Spectroscopy ◽  
Open Chain ◽  
Similar Treatment ◽  
13C Nuclear Magnetic Resonance ◽  
Hydrolysis Of ◽  
C Nmr

Cleavage and recyclization of the lactone ring of pilocarpine (1) and of isopilocarpine (2) in D2O with varying pD have been studied by 13C nmr spectroscopy. Alkaline treatment (pD 10–13) results in rapid epimerization of pilocarpine to form isopilocarpine (28 ± 3% at 30 °C) and hydrolysis of the parent compound(s) to form the open chain pilocarpinate (isopilocarpinate). By contrast, isopilocarpine does not epimerize to pilocarpine under similar treatment. A mechanism is discussed for the epimerization of pilocarpine and the nonepimerization of the isopilocarpine is rationalized. pKa values of 5.7 and 8.5, respectively, have been determined for pilocarpinic acid and for the dissociation of the protonated quaternary nitrogen of the imidazole ring of pilocarpine. A basis for assay of degradation products in aqueous pilocarpine solutions utilizing differences in 13C chemical shift for C-8 is discussed.

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