Structure and QSAR analysis of photoinduced transformation products of neonicotinoids from EU watchlist for ecotoxicological assessment

2021 ◽  
Vol 751 ◽  
pp. 141634 ◽  
Author(s):  
Melanie Voigt ◽  
Martin Jaeger
Keyword(s):  
Transformation Products ◽  
Ecotoxicological Assessment ◽  
Qsar Analysis ◽  
Photoinduced Transformation

scholarly journals Metoprolol and Its Degradation and Transformation Products Using AOPs—Assessment of Aquatic Ecotoxicity Using QSAR

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3102
Author(s):  
Melanie Voigt ◽  
Indra Bartels ◽  
Dorothee Schmiemann ◽  
Lars Votel ◽  
Kerstin Hoffmann-Jacobsen ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
High Performance ◽  
Degradation Products ◽  
Sewage Treatment ◽  
Transformation Products ◽  
Quantitative Structure Activity Relationship ◽  
Secondary Products ◽  
Structural Isomers ◽  
Qsar Analysis ◽  
Accelerated Degradation

Pharmaceuticals are found in waterbodies worldwide. Conventional sewage treatment plants are often not able to eliminate these micropollutants. Hence, Advanced Oxidation Processes (AOPs) have been heavily investigated. Here, metoprolol is exposed to UV irradiation, hydrogen peroxide, and ozonation. Degradation was analyzed using chemical kinetics both for initial and secondary products. Photo-induced irradiation enhanced by hydrogen peroxide addition accelerated degradation more than ozonation, leading to complete elimination. Degradation and transformation products were identified by high-performance liquid-chromatography coupled to high-resolution higher-order mass spectrometry. The proposed structures allowed to apply Quantitative Structure-Activity Relationship (QSAR) analysis to predict ecotoxicity. Degradation products were generally associated with a lower ecotoxicological hazard to the aquatic environment according to OECD QSAR toolbox and VEGA. Comparison of potential structural isomers suggested forecasts may become more reliable with larger databases in the future.

scholarly journals Lomefloxacin—Occurrence in the German River Erft, Its Photo-Induced Elimination, and Assessment of Ecotoxicity

2020 ◽  
Vol 2 (1) ◽  
pp. 74-90 ◽  
Author(s):  
Melanie Voigt ◽  
Benjamin Hentschel ◽  
Nina Theiss ◽  
Christina Savelsberg ◽  
Indra Bartels ◽  
...  
Keyword(s):  
Irradiation Time ◽  
Transformation Products ◽  
Quantitative Structure Activity Relationship ◽  
The Novel ◽  
Qsar Analysis ◽  
Water Matrix ◽  
Kinetic Rate Constants ◽  
Time Required ◽  
Far Ultraviolet ◽  
Uvc Radiation

Pharmaceuticals in waters represent a worldwide problem of today. Advanced oxidation processes (AOPs) are being researched for elimination of the ecological hazard. Among the substances, the fluoroquinolone antibiotic lomefloxacin was selected for investigation in this study. Lomefloxacin (LOM) was found in the German river Erft. Near and far ultraviolet (UVA, UVC) radiation were used as AOPs and compared for efficiency depending on pH, water matrix, and catalysts. Chemical kinetics description revealed that UVC at pH 8–9 led to the fastest degradation of LOM. The catalysts hydrogen peroxide and titanium dioxide had only limited influence on the degradation rate. Seven novel transformation products were structurally identified by high-resolution higher-order mass spectrometry. Ecotoxicity of the novel and known compounds was assessed by quantitative structure-activity relationship (QSAR) analysis. In addition, irradiation time dependent minimal, and half-maximal inhibitory concentrations (MIC, IC50) of LOM solutions were determined and suggested as ecotoxicological hazard indicators. From MIC and kinetic rate constants, the irradiation time required for compound and activity removal could be predicted.

Granular bainite or granular ferrite? A preliminary TEM investigation of an HSLA-100 steel

1991 ◽  
Vol 49 ◽  
pp. 584-585
Author(s):  
R. Varughese ◽  
S. W. Thompson ◽  
P. R. Howell
Keyword(s):  
Room Temperature ◽  
Transformation Products ◽  
Accurate Description ◽  
Granular Bainite ◽  
Preliminary Results ◽  
The Past ◽  
Light Micrograph ◽  
Multiphase Reaction ◽  
Detailed Nature

Ever since Habraken and Economopoulos first employed the term granular bainite to classify certain unconventional transformation products in continuously cooled steels, the term has been widely accepted and used, despite the lack of a clear consensus as to the detailed nature of the transformation products which constitute granular bainite. This paper presents the preliminary results of a TEM investigation of an 0.04 wt% C, copper-containing steel (designated HSLA-100). It is suggested that the term granular ferrite rather than granular bainite is a more accurate description of this multiphase reaction product.Figure 1 is a light micrograph of a sample which had been air-cooled from 900°C to room temperature. The microstructure is typical of that which has been termed granular bainite in the past and appears to consist of equiaxed ferritic grains together with other minor transformation products. In order to examine these structures in more detail, both continuously cooled and isothermally transformed and quenched materials have been examined with TEM. Granular bainite has been found in virtually all samples.

Ecotoxicological assessment of arable field soils fertilized with sewage sludge

Ekologija ◽  
2009 ◽  
Vol 55 (2) ◽  
pp. 142-152 ◽  
Author(s):  
Irena Eitminavičiūtė ◽  
Audronė Matusevičiūtė ◽  
Valerijus Gasiūnas ◽  
Milda Radžiūtė ◽  
Neda Grendienė
Keyword(s):  
Sewage Sludge ◽  
Ecotoxicological Assessment ◽  
Arable Field ◽  
Field Soils

DESIGN OF NEW PEROXISOME PROLIFERATORS GAMMA ACTIVATED RECEPTOR AGONISTS (PPARγ) VIA QSAR BASED MODELING

2018 ◽  
pp. 23-26 ◽  
Author(s):  
Tripathi RB ◽  
Jain J ◽  
Siddiqui AW
Keyword(s):  
Molecular Descriptor ◽  
Binding Pocket ◽  
Peroxisome Proliferators ◽  
Qsar Study ◽  
Qsar Analysis ◽  
Qsar Models ◽  
Artery Disease ◽  
Peroxisome Proliferators Activated Receptors ◽  
Recent Attention

The Peroxisome proliferators-activated receptors (PPARs) are one of the nuclear fatty acid receptors, which contain a type II zincfinger DNA binding pattern and a hydrophobic ligand binding pocket. These receptors are thought to play an essential role in metabolic diseasessuch as obesity, insulin resistance, and coronary artery disease. Therefore Peroxisome Proliferators-Activated Receptor (PPARγ) activators havedrawn great recent attention in the clinical management of type 2 diabetes mellitus, prompting several attempts to discover and optimize newPPARγ activators. Objective: The aim of the study was to finding new selective human PPARγ (PPARγ) modulators that are able to improveglucose homeostasis with reduced side effects compared with TZDs and identify the specific molecular descriptor and structural constraint toimprove the agonist activity of PPARγ analogs. Material and Method: Software’s that was used for this study include S.P. Gupta QSARsoftware (QSAR analysis), Valstat (Comparative QSAR analysis and calculation of L-O-O, Q2, r2, Spress), BILIN (Comparative QSAR analysisand calculation of Q2, r, S, Spress, and F), etc., allowing directly performing statistical analysis. Then multiple linear regression based QSARsoftware (received from BITS-Pilani, India) generates QSAR equations. Result and Discussion: In this study, we explored the quantitativestructure–activity relationship (QSAR) study of a series of meta-substituted Phenyl-propanoic acids as Peroxisome Proliferators Gamma activatedreceptor agonists (PPARγ).The activities of meta-substituted Phenyl-propanoic acids derivatives correlated with various physicochemical, electronic and steric parameters.Conclusion: The identified QSAR models highlighted the significance of molar refractivity and hydrophobicity to the biological activity.

Alignment-independent QSAR Analysis of SecA Inhibitors

2013 ◽  
Vol 20 (7) ◽  
pp. 802-807 ◽  
Author(s):  
Min Xu ◽  
Yiling Bi ◽  
Mengyuan Zhu ◽  
Minyong Li
Keyword(s):  
Qsar Analysis

In vitro Cytotoxicity and Genotoxicity Analysis of Ten Tannery Chemicals Using SOS/umu Tests and High-content In vitro Micronucleus Tests

2018 ◽  
Vol 21 (4) ◽  
pp. 262-270 ◽  
Author(s):  
Zehao Huang ◽  
Na Li ◽  
Kaifeng Rao ◽  
Cuiting Liu ◽  
Zijian Wang ◽  
...  
Keyword(s):  
Micronucleus Test ◽  
A549 Cells ◽  
Quantitative Structure Activity Relationship ◽  
In Vitro Cytotoxicity ◽  
Cytotoxic Effects ◽  
Qsar Analysis ◽  
Cell Assays ◽  
Micronucleus Tests ◽  
Damaging Effects

Background: More than 2,000 chemicals have been used in the tannery industry. Although some tannery chemicals have been reported to have harmful effects on both human health and the environment, only a few have been subjected to genotoxicity and cytotoxicity evaluations. Objective: This study focused on cytotoxicity and genotoxicity of ten tannery chemicals widely used in China. Materials and Methods: DNA-damaging effects were measured using the SOS/umu test with Salmonella typhimurium TA1535/pSK1002. Chromosome-damaging and cytotoxic effects were determined with the high-content in vitro Micronucleus test (MN test) using the human-derived cell lines MGC-803 and A549. Conclusion: The cytotoxicity of the ten tannery chemicals differed somewhat between the two cell assays, with A549 cells being more sensitive than MGC-803 cells. None of the chemicals induced DNA damage before metabolism, but one was found to have DNA-damaging effects on metabolism. Four of the chemicals, DY64, SB1, DB71 and RR120, were found to have chromosome-damaging effects. A Quantitative Structure-Activity Relationship (QSAR) analysis indicated that one structural feature favouring chemical genotoxicity, Hacceptor-path3-Hacceptor, may contribute to the chromosome-damaging effects of the four MN-test-positive chemicals.

QSAR Analysis for Antioxidant Activity of Dipicolinic Acid Derivatives

2018 ◽  
Vol 21 (3) ◽  
pp. 204-214 ◽  
Author(s):  
Vesna Rastija ◽  
Maja Molnar ◽  
Tena Siladi ◽  
Vijay Hariram Masand
Keyword(s):  
Antioxidant Activity ◽  
Antioxidant Activities ◽  
Dipicolinic Acid ◽  
External Validation ◽  
Qsar Model ◽  
Internal Validation ◽  
Qsar Analysis ◽  
Dragon Descriptors ◽  
Qsar Models ◽  
New Compounds

Aims and Objectives: The aim of this study was to derive robust and reliable QSAR models for clarification and prediction of antioxidant activity of 43 heterocyclic and Schiff bases dipicolinic acid derivatives. According to the best obtained QSAR model, structures of new compounds with possible great activities should be proposed. Methods: Molecular descriptors were calculated by DRAGON and ADMEWORKS from optimized molecular structure and two algorithms were used for creating the training and test sets in both set of descriptors. Regression analysis and validation of models were performed using QSARINS. Results: The model with best internal validation result was obtained by DRAGON descriptors (MATS4m, EEig03d, BELm4, Mor10p), split by ranking method (R2 = 0.805; R2 ext = 0.833; F = 30.914). The model with best external validation result was obtained by ADMEWORKS descriptors (NDB, MATS5p, MDEN33, TPSA), split by random method (R2 = 0.692; R2 ext = 0.848; F = 16.818). Conclusion: Important structural requirements for great antioxidant activity are: low number of double bonds in molecules; absence of tertial nitrogen atoms; higher number of hydrogen bond donors; enhanced molecular polarity; and symmetrical moiety. Two new compounds with potentially great antioxidant activities were proposed.

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