Correlate the Toxicity of PAHs with Physical and Chemical Propertie QSAR Descriptors by PCR Method

2012 ◽  
Vol 599 ◽  
pp. 151-154 ◽  
Author(s):  
Xiao Li Li ◽  
Xiao Peng Li ◽  
Yu Li
Keyword(s):  
Regression Model ◽  
Chemical Properties ◽  
Principal Component Regression ◽  
Principal Component ◽  
Quantitative Structure Activity Relationship ◽  
Simulation Efficiency ◽  
Polycyclic Aromatic ◽  
Pcr Method ◽  
Physical And Chemical ◽  
And Chemical Properties

The Quantitative Structure Activity Relationship (QSAR) was used to correlate eleven physical and chemical properties (GTCi, Vc, BP, MP, Hf, Tc, Pc, MW, MV, logKOWand logKOC) with toxicity of polycyclic aromatic hydrocarbons (PAHs). A multi-parameter regression model was conducted to simulate the toxicity of PAHs after minimization of the multicollinearity among the ion characteristics using principal component regression (PCR). The toxicity of PAHs increased with the positively correlated variables including GTCi, Vc, BP, MW, MV, logKOWand logKOC. The regression model provided the high simulate ability, with Nash-Suttcliffe simulation efficiency coefficients (NSC) of 0.89 for the modeling. The model may be successfully employed to predict the toxicity of PAHs and be used for further analysis.

scholarly journals Physical and chemical properties of soils in different physiographic environments in the southern Amazonas region

2019 ◽  
Vol 35 (4) ◽  
Author(s):  
Willian Barros Nascimento ◽  
Milton César Costa Campos ◽  
Bruno Campos Mantovanelli ◽  
Luís Antônio Coutrim dos Santos ◽  
José Mauricio Cunha ◽  
...  
Keyword(s):  
Particle Density ◽  
Broad Class ◽  
Chemical Properties ◽  
Principal Component ◽  
Available Phosphorus ◽  
Physical And Chemical Properties ◽  
Dry Land ◽  
Chemical Properties Of Soils ◽  
Physical And Chemical ◽  
And Chemical Properties

The Amazon region has a great diversity of landscapes such as forests galleries, natural fields (“Cerrados Amazônicos”), dense forest, these environments made possible the formation of a broad class of soils over time. The aim of this study was to evaluate the physical and chemical properties of soils in different physiographic environments in southern Amazonas, Brazil. Three areas of representative physiographies were selected, all of them in natural conditions: natural field / forest and floodplain / dry land transitions, and corrugated relief areas. Soil samples were collected in layers of 0.0 to 0.20 and 0.80-1.0 m. From the samples collected the following physical analyzes were performed: particle size, bulk density, particle density, total porosity and saturated hydraulic conductivity; and chemical: exchangeable calcium, magnesium, aluminum and potassium available, phosphorus, potential acidity, pH and organic carbon. Based on the results of chemical analysis were calculated the sum of bases and base saturation. The results were submitted to multivariate statistics analysis, at the discretion of the principal component analysis (PCA). From the results it is clear that different physiographic environments studied influence the formation of different soil classes, featuring the diversity of Amazonian soils. The PCA allowed the distinction and formation of different similarity groups, thus enabling to relate the physical and chemical properties with the physiographic formation in which they are inserted.

scholarly journals Physical and Chemical Properties of Soil in the Sahelian Region: Case Study in Nioro du Rip, Senegal

2020 ◽  
pp. 73-82
Author(s):  
Landing Biaye ◽  
Fary Diome ◽  
Seybatou Diop ◽  
Modou Mbaye ◽  
Djibril Tine ◽  
...  
Keyword(s):  
Agricultural Land ◽  
Organic Matter Content ◽  
Chemical Properties ◽  
Principal Component ◽  
Fertility Level ◽  
Physical And Chemical Properties ◽  
Limited Information ◽  
Geochemical Composition ◽  
Physical And Chemical ◽  
And Chemical Properties

The locality of Nioro du Rip is facing intense erosion, loss of agricultural land, soil pollution and soil degradation. Today, there is limited information about the soil physical and chemical properties in the locality. In this work, we describe the main essential factors or mechanism that control the evolution of the soil in the study area. The physical and chemical properties of soils encountered along a NE-SW transect in are analyzed in this paper. The statistical analysis results revealed low structural stability of soils in general, due to their low organic matter content and exchangeable bases and their predominantly silty texture. A net trend towards acidification, which is more pronounced in the lower-bottom and terrace soils, provides information on the conditions that are increasingly unfavorable to agricultural development. The multivariate principal component analysis (PCA) identified the preponderance of two factors among the four primarily involved in soil geochemical composition. These include a mineralization process (expressed through the first principal component (PC1), which causes soils to be rich in elements (Ca2+, K+,C, N, MO) controlling their structure and fertility level;  The PC2 axis expresses the spatial differentiation phenomenon of the soil granulometric composition: soils forming cluster poles according to their textural affinity in the projection of the plane formed by these two components , with on one side the sandy-dominated soils of the shallows and terraces and on the other the clay-dominated soils of the plateau and the slope. A clear reversal of textural polarity in the studied topo sequence that must be blamed on the strong water erosion in this area.

scholarly journals Potential of dredged bioremediated marine sediment for strawberry cultivation

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Juan José Martínez-Nicolás ◽  
Pilar Legua ◽  
Dámaris Núñez-Gómez ◽  
Rafael Martínez-Font ◽  
Francisca Hernández ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Experimental Period ◽  
Mineral Elements ◽  
Strawberry Plant ◽  
Plant Parts ◽  
Metal Contents ◽  
Culture Substrate ◽  
Polycyclic Aromatic ◽  
Physical And Chemical ◽  
And Chemical Properties

AbstractFor the maintenance of the economic activity of the ports, it is necessary to dredge the marine sediments in order to guarantee their depth. These sediments, considered by European legislation as residues, present relevant limitations of use and generate environmental and economic problems concerning their final disposal. In this context, the present work aims to identify the phytoremediated dredged sediments potential as an alternative to the traditional substrate (peat) in horticultural growing through two-years controlled strawberry cultivation. The growing media mixes used were: (1) 100% peat (Pt) as a control substrate; (2) 100% dredged remediated sediment (DRS); (3) 50% each (Pt-DRS). The dredged sediment, plant drainage and strawberry plant parts (leaves, stems, roots, and fruits) were analyzed to mineral elements, heavy metal contents, and pesticide residues (polycyclic aromatic hydrocarbons, polychlorinated biphenyls and specific fumigants) during the experimental period. Only seven (Mn, Fe, Zn, Mo, Al, Mn and Ni) of the twenty-two metals and two (nitrates and fluorene) of the six hundred-thirteen pesticides analyzed were detected in the strawberry fruits. In all the cases, values detected were under the Spanish and European legal limit. The suitability of strawberry fruits for fresh and/or processed consumption with no risk was confirmed. Based on the results, can be affirmed that the dredged remediated sediment can be used as a culture substrate, alone or mixed with other substrates. Additional researches should be carried out to confirm the sediment characteristics and compare with other substrates to improve the physical and chemical properties.

Physical and chemical properties of the Goryczkowe and Bystrej Górne vaucluse springs in the Tatra Mountains

2015 ◽  
Vol 46 (6) ◽  
pp. 954-968
Author(s):  
M. Gromadzka ◽  
A. Wolanin ◽  
M. Żelazny ◽  
Ł. Pęksa
Keyword(s):  
Chemical Properties ◽  
Principal Component ◽  
Physical And Chemical Properties ◽  
Tatra Mountains ◽  
Chemical Parameters ◽  
Chemical Composition Of Water ◽  
Physical And Chemical Parameters ◽  
Tatra National Park ◽  
Physical And Chemical ◽  
And Chemical Properties

This paper describes research on two of the largest karst springs in Poland's Tatra Mountains – Goryczkowe and Bystrej Górne – both located in the Tatra National Park. The aim of the study was to determine the potential contributing area for the Bystrej Gorne Spring. Research has shown that seasonal changes in the physical and chemical properties of water in both springs followed a similar pattern; however, observed differences were not statistically significant. Additionally, research has shown that the potential contributing area is different than that previously identified by other researchers. The chemical composition of water obtained from each spring was dominated by Ca2+ and HCO−3, and included small amounts of the biogenic NO−3 ion. The highest values of the measured physical and chemical parameters were noted in winter, while the lowest values were noted in spring and summer. Principal component analysis was used to assess the physical and chemical parameters of water obtained from both studied springs. Water dilution and catchment biological activity were identified as two key processes affecting physical and chemical properties of karst spring water. Several differences were identified between the springs – water temperature, pH, mineralization, as well as the concentration of Mg2+, HCO−3, and SO24.

Characterization of Physical and Chemical Evaluation on Six Apple Varieties

2013 ◽  
Vol 807-809 ◽  
pp. 1954-1959
Author(s):  
Li Yan Gong ◽  
Bin Li ◽  
Jin Feng Bi ◽  
Sha Sha Bai ◽  
Xian Jun Meng
Keyword(s):  
Chemical Properties ◽  
Chemical Characterization ◽  
Principal Component ◽  
Hierarchical Cluster ◽  
Soluble Solids ◽  
Physical And Chemical Properties ◽  
Apple Varieties ◽  
Physical And Chemical ◽  
And Chemical Properties

Physical and chemical characterization of 6 apple varieties (Early Golden Delicious, Jonagold, Hanfu, Ralls, Rainier and Fuji) from China was performed using pattern recognition tools. Measurements were taken on 12 parameters including weigh, colour, fruit firmness, crude fiber, total soluble solids, titration acid, water, Vitamin C, edible rate and juice yield .The results showed that physical and chemical properties existed different variance in apple varieties. The coefficient of variance of 12 properties was from 2.15% to 69.04%. The different apple varieties were investigated by principal component analysis (PCA) and hierarchical cluster analysis (HCA). PCA revealed that the first four components represented 95.13% of the total variability in properties and different apple groups. HCA classified samples into three groups on the basis of the physical and chemical properties.

scholarly journals Comparative study of Danshen and Siwu decoction based on the molecular structures of the components and predicted targets

2021 ◽  
Vol 21 (1) ◽  
Author(s):  
Yang Li ◽  
Li Qiao ◽  
Cong Chen ◽  
Zhenguo Wang ◽  
Xianjun Fu
Keyword(s):  
Comparative Study ◽  
Structural Feature ◽  
3D Structure ◽  
Chemical Properties ◽  
Principal Component ◽  
Molecular Structures ◽  
Physical And Chemical Properties ◽  
Material Basis ◽  
Physical And Chemical ◽  
And Chemical Properties

Abstract Background The sentence of “Danshen (Salvia Miltiorrhizae Radix et Rhizoma) and Siwu decoction are similar in function” was first recorded in an ancient Chinese medical book “Fu Ren Ming Li Lun”. This theory has far-reaching influence on the clinical practice of Chinese medicine and is highly respected by Chinese medical doctors. However, the theory has limitations and controversial part for there is no in-depth and system comparative study. Methods We collected the molecular structures of 129 compounds of Danshen and 81 compounds of Siwu decoction from the literatures. MACCS fingerprints and Tanimoto similarity were calculated based on the molecular structures for comparing the structural feature. Molecular descriptors which represent physical and chemical properties were calculated by Discovery Studio. Principal component analysis (PCA) of was performed based on the descriptors. The ADMET properties were predicted by FAF-Drugs4. The effect targets for the compounds with good ADMET properties were confirmed from experimental data and predicted using the algorithm comprising Bernoulli Naive Bayes profiling. Results Based on the molecular structures, the presented study compared the structural feature, physical and chemical properties, ADMET properties, and effect targets of compounds of Danshen and Siwu decoction. It is found that Danshen and Siwu decoction do not have the same main active components. Moreover, the 2D structure of compounds from Danshen and Siwu decoction is not similar. Some of the compounds of Danshen and Siwu decoction are similar in 3D structure. The compounds with good ADMET properties of Danshen and Siwu decoction have same predicted targets, but some have different targets. Conclusions It can be inferred from the result that Danshen and Siwu decoction have some similarities, but also present differences from each other in the structure of the compounds and predicted targets. This may be the material basis of the similar and different traditional efficacy of Danshen and Siwu decoction. The setence of “ Danshen and Siwu decoction are similar in function. “ which is used in clinical has its material basis and target connotation to some extent. However, the traditional effects of Danshen and Siwu decoction are not exactly the same.

scholarly journals Origin and Dynamics of Termite Mound Soils in Southern India

2021 ◽  
pp. 19-23
Author(s):  
A. K. Harit ◽  
P. Jouquet
Keyword(s):  
Deciduous Forest ◽  
Chemical Properties ◽  
Principal Component ◽  
Soil Samples ◽  
Southern India ◽  
Physical And Chemical Properties ◽  
Termite Mounds ◽  
Origin And Evolution ◽  
Physical And Chemical ◽  
And Chemical Properties

Aims: In Southern India, termite above-ground nests can have the shape of cathedral (CAT) or lenticular (LENT) mounds. Although CATare built by the fungus-growing species Odontotermes obesus, the origin and evolution of LENT remain unknown. Therefore, the aim of to study was to estimate the origin and dynamics of LENT from their specific physical and chemical properties. Study Site: This study was carried out in the Bandipur Tiger reserve (dry deciduous forest), Karnataka, Southern India. Methodology:  All the soil samples were collected in a Fluvisol in the Mule Hole experimental watershed.Only large size mounds between 1.5 - 1.8m high were considered in this study. Soil samples were collected from the outer wall of CATnest and from the soil surface layer (0-5 cm deep) and surrounding soil. Particle-size distribution and dispersion were obtained by process of sedimentation. All the statistical analysis such as principal component analysis (PCA) were calculated using R studio and R version 3.2.1. Results: Using elemental physical and chemical properties, this study showed a gradient of soil properties from the soil sampled between 50-100 cm depth to CAT, LENT and the surrounding topsoil (CTRL, Fluvisol), suggesting that: (i) CAT can be considered patches in the landscapes with specific physical and chemical properties in comparison with CTRL and LENT; (ii) LENT mounds can result from the progressive modification of CTRL (autogenic origin of LENT) and their degradation leads to a progressive recovery of CTRL properties or (iii) they originate from the colonization of abandoned CAT by other termite species (exogenic origin of LENT). Conclusion: This study confirms the complexity of CAT and LENT fates and the need for long-term datasets to determine the origin and evolution of termite mounds.

Impact of agronomic management and intensive fertilization on the soils of Panao

2019 ◽  
Vol 1 (1) ◽  
pp. 7-17
Author(s):  
Liliana Vega-Jara ◽  
Keyword(s):  
Organic Matter ◽  
Chemical Properties ◽  
Principal Component ◽  
Traditional Agriculture ◽  
Physical And Chemical Properties ◽  
Agronomic Management ◽  
Sensitive Characteristics ◽  
Physical And Chemical ◽  
The Impact ◽  
And Chemical Properties

In order to evaluate the impact of long-term agronomic management and intensive fertilization on the soil properties of Pachitea, this study was carried out. Five lots were taken from the province of Pachitea, representative soils of the type of management carried out in this agricultural context. A virgin or pristine soil as absolute control (SV), a soil with less than 20 years of traditional agriculture (SAT1), a soil with intensive fertilization for more than 40 years (SFI), a soil with traditional agriculture between 20-40 years (SAT2), a soil with organic fertilization for more than 40 years (SAO) and a forest soil (SB). Soil samples were taken f rom each 20 cm deep lot and all their physical and chemical properties were analyzed. The results were analyzed in a principal component analysis (PCA), analysis of variance (ANOVA) and regression analysis. The results showed that the agricultural use of the changes changed all the physical and chemical properties of the soil over time. The most sensitive characteristics were pH and organic matter (OM). The changeable acidity (AC) was explained by the presence of Aluminum (Al) and very little by hydrogen (H), suggesting that the degradation of soils is quite strong in this context. Key words: Organic matter, Aluminum, pH https://doi.org/10.47840/ReInA20191

scholarly journals M-Polynomials and Degree-Based Topological Indices of the Crystallographic Structure of Molecules

Biomolecules ◽  
2018 ◽  
Vol 8 (4) ◽  
pp. 107 ◽  
Author(s):  
Wei Gao ◽  
Muhammad Younas ◽  
Adeel Farooq ◽  
Abid Mahboob ◽  
Waqas Nazeer
Keyword(s):  
Strain Energy ◽  
Chemical Properties ◽  
Quantitative Structure Activity Relationship ◽  
Topological Indices ◽  
Crystallographic Structure ◽  
Physical And Chemical Properties ◽  
Structure Of Molecules ◽  
Structure Activity ◽  
Physical And Chemical ◽  
And Chemical Properties

Topological indices are numerical parameters used to study the physical and chemical properties of compounds. In quantitative structure–activity relationship QSARs, topological indices correlate the biological activity of compounds with their physical properties like boiling point, stability, melting point, distortion, and strain energy etc. In this paper, we determined the M-polynomials of the crystallographic structure of the molecules Cu2O and TiF2 [p,q,r]. Then we derived closed formulas for some well-known topological indices using calculus. In the end, we used Maple 15 to plot surfaces associated with the topological indices of Cu2O and TiF2 [p,q,r].

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