The study aimed to evaluate for the first time the degree of contamination of soil and crops with major and trace elements (Cd, Co, Cr, Cu, Ni, Pb, Zn, F, Na, Mg, Si, P, Cl, Fe, Al) in agricultural lands situated in the Lower Danube Basin, Galati and Braila counties (SE Romania), impacted by the steel industry. Soil samples, as well as leaves and seeds of wheat, corn, and sunflower, were collected from two depths in 11 different sites. Along with elemental and mineralogical analyses, performed by HR-CS AAS, PIGE, SEM-EDX, and ATR-FTIR, the soil pH, texture, organic matter, electric conductivity, and CaCO₃ content were investigated. The results showed that the levels of Cr (83.27–383.10 mg kg⁻¹), Cu (17.11–68.15 mg kg⁻¹), Ni (30.16–55.66 mg kg⁻¹), and F (319–544 mg kg⁻¹) in soil exceeded the Romanian regulations for sensitive use of the land. Igeo, EF, PI, and PERI pollution indices indicate that the soil is moderate to highly contaminated with Cr, Ni, and Cu, while the CSI and mERM_Q indices suggested a relatively low risk for metal contamination. The elemental concentrations in plant tissues and bioaccumulation factors (BFs) provide valuable insights into the soil–plant relationship, health risks, and the selectivity of plant compartments for different elements. Thus, the results revealed that the wheat plants tended to exclude the bioaccumulation of particular elements in their tissues, while exhibiting a different bioaccumulation pattern for Zn and Cu. In the case of corn, most BFs were below one, indicating a limited phytoaccumulation capacity. However, exceptions were observed for Cd, Zn, and Cu with the sunflower BFs indicating higher bioconcentration of these elements in leaves and seeds compared to other elements. Chromium (Cr) contributes to non-carcinogenic dermal contact and ingestion hazards, children being more susceptible to the adverse effects of this contaminant.

In this paper we present several expert systems that predict the class identity of the modeled compounds, based on a preprocessed spectral database. The expert systems were built using Artificial Neural Networks (ANN) and are designed to predict if an unknown compound has the toxicological activity of amphetamines (stimulant and hallucinogen), or whether it is a nonamphetamine. In attempts to circumvent the laws controlling drugs of abuse, new chemical structures are very frequently introduced on the black market. They are obtained by slightly modifying the controlled molecular structures by adding or changing substituents at various positions on the banned molecules. As a result, no substance similar to those forming a prohibited class may be used nowadays, even if it has not been specifically listed. Therefore, reliable, fast and accessible systems capable of modeling and then identifying similarities at molecular level, are highly needed for epidemiological, clinical, and forensic purposes. In order to obtain the expert systems, we have preprocessed a concatenated spectral database, representing the GC-FTIR (gas chromatography-Fourier transform infrared spectrometry) and GC-MS (gas chromatography-mass spectrometry) spectra of 103 forensic compounds. The database was used as input for a Principal Component Analysis (PCA). The scores of the forensic compounds on the main principal components (PCs) were then used as inputs for the ANN systems. We have built eight PC-ANN systems (principal component analysis coupled with artificial neural network) with a different number of input variables: 15 PCs, 16 PCs, 17 PCs, 18 PCs, 19 PCs, 20 PCs, 21 PCs and 22 PCs. The best expert system was found to be the ANN network built with 18 PCs, which accounts for an explained variance of 77%. This expert system has the best sensitivity (a rate of classification C = 100% and a rate of true positives TP = 100%), as well as a good selectivity (a rate of true negatives TN = 92.77%). A comparative analysis of the validation results of all expert systems is presented, and the input variables with the highest discrimination power are discussed.

The aim of the present study was to evaluate the contamination state of the surface soil from 10 parks from Galati, Romania, and the health hazards of the soil. The soil samples, collected in each site from the playing ground and from the edge of the park, were analyzed by using combined Wavelength- (WDXRF) and Energy-Dispersive (EDXRF) X-ray fluorescence techniques. A total number of 27 chemical elements (Ag, Al, As, Ba, Ca, Cd, Cr, Co, Cu, Fe, Hg, K, Mg, Mn, Na, Ni, P, Pb, Rb, Sb, Sc, Sn, Sr, Ti, V, Zn and Zr) were quantified in the urban soils, and the results were compared to the normal and alert values from Romanian legislation for toxic trace elements, as well as with European and world average values of element concentrations. The mineralogical analyses were performed by Scanning Electron Microscopy with Energy-Dispersive X-ray Analysis (SEM-EDX) and the Attenuated Total Reflectance–Fourier Transform Infrared technique (ATR-FTIR). To assess the soil contamination and the impact on human health of the presence of potential toxic elements and heavy metals in the soil, a series of pollution and health risk indices were used. All the results indicated an unpolluted to moderately polluted soil. The soil samples collected from the edge of the parks presented higher values for the specific pollutants, which originated from heavy traffic, such as Cu, Cr, Zn and Pb. The non-carcinogenic and carcinogenic risk to children was assessed using estimated daily intake (EDI) in relation to the pathways whereby pollutants can enter the human body, such as ingestion, dermal contact, inhalation and vaporization. Using the obtained values for EDI, the hazard quotient and hazard index were determined, which strengthen the formerly issued presumption that soil pollution is moderate and, by itself, does not present any threat to children’s health.

The assessment of soil contamination in the vicinity of integrated siderurgical plants is of outmost importance for agroecosystems and human health, and sensitive techniques should be employed for accurate assessment of chemical elements (metals, potential toxic elements, rare earths, radioelements) in soil and further evaluation of potential ecological and safety risk. In this paper a total of 45 major, minor and trace elements (Al, As, Au, Ba, Br, Ca, Cd, Ce, Co, Cr, Cs, Cu, Dy, Eu, Fe, Hf, Hg, I, K, La, Mg, Mn, Mo, Na, Nd, Ni, Pb, Rb, Sb, Sc, Sm, Sn, Sr, Ta, Tb, Th, Ti, Tm, U, V, W, Y, Yb, Zn and Zr) were quantified in soils located around a large siderurgical works (Galati, SE Romania) using instrumental neutron activation analysis (INAA) in combination with X-ray fluorescence (XRF) and inductively coupled plasma mass spectrometry (ICP–MS). The statistical analysis results and vertical distribution patterns for three depths (0–5 cm, 5–20 cm, 20–30 cm) indicate inputs of toxic elements in the sites close to the ironmaking and steelmaking facilities and industrial wastes dumping site. For selected elements, a comparison with historical, legislated and world reported concentration values in soil was performed and depth migration, contamination and toxic risk indices were assessed. The distribution of major, rock forming elements was closer to the Upper Continental Crust (UCC), and to the Dobrogea loess, a finding confirmed by the ternary diagram of the incompatible trace elements Sc, La and Th, as well as by the La to Th rate. At the same time, the La/Th vs. Sc and Th/Sc vs. Zr/Sc bi-plots suggested a felsic origin and a weak recycling of soils’ mineral components.

The nature and strength of the molecular interactions were established by solvatochromic studies of 22 binary and 42 ternary diluted solutions of pyridinium–carbethoxy–anilidomethylid (PCAnM). The visible absorption band of PCAnM, due to an intramolecular charge transfer (ICT) from the carbanion towards the heterocycle, shows a great sensitivity to the solvent nature. The spectral data are analysed by linear energy relationship (LERS) and the contribution of each type of interaction to the total spectral shift is estimated. The results from the solvatochromic study and those obtained by quantum mechanical computations were correlated in order to estimate the excited state dipole moment of the studied methylid. The decrease of the dipole moment by excitation emphasized in this study corresponds to the ICT nature of the visible absorption band of the solute. The ternary solutions of PCAnM achieved in mixtures of water with primary alcohols (ethanol and methanol) show the dependence of the visible band on the molar fraction of water and give the difference between the interaction energies in molecular pairs of the type water–methylid and alcohol–methylid, computed based on the statistical cell model of ternary solutions. The decrease in strength of the hydrogen bond between PCAnM and the protic solvent molecules was estimated in the following order: water $>$ methanol $>$ ethanol. The results from this study can be utilized in Organic Chemistry to generate knowledge of the interactions with solvents when cycloimmonium methylids are used as precursors to obtain new heterocycles and also in Quantum Chemistry to obtain a better description of their excited electronic states.

The aim of the present study was to evaluate the contamination state of the surface soil from 10 parks and playgrounds from Galati, Romania, and the health hazard. The soil samples, collected in each site from the playing ground and from the edge of the park, were analyzed by using com-bined Wavelength- (WDXRF) and Energy-Dispersive (EDXRF) X-ray fluorescence techniques. A total number of 27 chemical elements (Ag, Al, As, Ba, Ca, Cd, Cr, Co, Cu, Fe, Hg, K, Mg, Mn, Na, Ni, P, Pb, Rb, Sb, Sc, Sn, Sr, Ti, V, Zn and Zr) were quantified in the urban soils, and the results were compared to the normal and alert values from Romanian legislation for toxic trace elements, as well as with European and world average values of element concentrations. The mineralogical analyses were performed by Scanning Electron Microscopy with Energy Dispersive X-ray Analysis (SEM-EDX) and Attenuated Total Reflectance-Fourier Transform Infrared technique (ATR-FTIR). To assess the soil contamination and the impact on human health of the presence of potential toxic elements and heavy metals in the soil, a series of pollution and health risk indices were used. All the results indicated an unpolluted to moderate polluted soil. The soil samples collected from the edge of the parks presented higher values for the specific pollutants that originated from heavy traffic, such as Cu, Cr, Zn and Pb. The non-carcinogenic risk to children was assessed using the estimate daily intakes (EDI), afferent to the pathways that pollutants can enter the human body, such as ingestion, dermal contact and inhalation. Using the obtained values for EDI, the hazard quotient and hazard index were determined, which strengthen the formerly issued presumption that soil pollution is moderate and, by itself, does not present any threat to the children’s health.