Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

Convenient to apply and available on the Internet software CORAL (http://www.insilico.eu/CORAL) has been used to build up quantitative structure-activity relationships (QSAR) for prediction of cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli (minus logarithm of concentration for 50% effect pEC50). In this study six random splits of the data into the training and test set were examined. It has been shown that the CORAL provides a reliable tool that could be used to build up a QSAR of the pEC50.     

Anaerobic digestion of agro-industrial waste enriched with bovine bone meal for improved biogas production and biofertilization

The increase in animal and agro-industrial production must be accompanied by the development of appropriate waste and by-product management strategies. Anaerobic digestion is a promising approach to recycle these wastes and reintegrate them into the economic production cycle of biogas and biofertilizer. In order to improve the performance of the anaerobic mesophilic digestion of abundant agro-industrial wastes constituted by potato peel (PP), and poultry waste (PW) and study the contribution of bovine bone meal (BB) as additive rich in phosphorus, which can help to neutralize the acidity of the substrate. The 10-point simplex-centroid design and the isoresponse surfaces strategy were used. This study demonstrated that in mesophilic bio-digestion, the using bovine bones in admixture with agroindustrial residue provided for the proper balance of chemical components required for proliferation of microbiological agent of bioconversion, which also resulted in an increase in biogas production capacity. The best formula was so composed by 66.67% bovine bone, 16.67% potatoes peel, and 16.67% poultry waste. The stability was achieved here after only 12 days. The digestate generated from it was fulfilled with the microbiological and chemical requirements for safety defined by the NF U44-551 standard. Germination test revealed that this optimal produced digestate, did not hinder growth, in fact, almost 85% of seed was germinated. Finally, fertilization experiments prove that this digestate can boost the growth of bell pepper (Capsicum annuum).     

Bulk and water-extractable organic matter from compost: evaluation of the selective dissolution in water using infrared absorbance ratios

Environmental Science and Pollution Research - Land application of composts affects concentration and composition of dissolved organic matter (OM) which plays important roles in soil functioning...     

In-situ surfactant/surfactant-nutrient mix-enhanced bioremediation of NAPL (fuel)-contaminated sandy soil aquifers

SCOPE AND BACKGROUND: Contamination of soils, aquifers and groundwater by nonaqueous phase liquid (NAPL) pollutants constitutes a major environmental issue of concern, worldwide. The residual (biodegradation-resistant) hydrophobic fuel hydrocarbons entrapped in the soil porous matrix, possess a particular bioremediation challenge due to their becoming virtually immobile, nor desorbable, or water dispersible. Consequently, they are not available as substrates to the micro-organism-based biodegradation. MATERIALS AND METHODS: Our research involves the development of economically feasible, surfactant/surfactant-nutrient mix (SSNM)-enhanced bioremediation methodologies for sustainable, in situ bioremediation of fuel-contaminated aquifers. This requires, methodologically, (a) the optimization, via in vitro 'flow' (columns) lab experiments and screening processes, of an effective mixture for the intended SSNM-enhanced bioremediation; and (b) the study of the combined effect of the optimized SSNM on the solubilization/mobilization and biodegradation of NAPL (fuel) in in vitro site/aquifer-simulated bioremediation. RESULTS AND DISCUSSION: The essence of our findings: (1) kerosene's maximum enhanced mobilization - f = 3.6, compared with that of deionized water, was achieved with an SSNM having the composition of linear alkylbenzene sulfonate (LABS): coco-amphodiacetate (containing N): surfactant-nutrient X (containing both N and P) = 0.15: 0.15: 0.05 g/L, respectively; (2) 62-64% of the initial amount of kerosene in the initially saturated soil matrix, 'packed' in a column, has been eluted from it during approximately 30 days, compared with 68% of kerosene biodegradation in 'vessel' settings, in 21 days. CONCLUSIONS: (1) The indigenous microorganisms present in th vadose zones of fuel-contaminated sandy soil aquifers are potentially capable of unassisted removal of approximately 80% of the initially contained fuel (kerosene), during a period of about 42 days; (2) the major effects of the SSNM addition are (a) enhanced mobilization of the bulky NAPL; and (b) enhanced desorbtion/ solubilization/dispersion of the entrapped NAPL which, in turn, facilitate their enhanced biodegradation. RECOMMENDATIONS AND PERSPECTIVE: Our findings suggest that pre-optimized, biodegradable SSNM is essential for surfactants-based bioremediation of NAPL-contaminated aquifers, in order to make this in-situ methodology both technologically and economically feasible.     

Pesticides impact on Clavibacter michiganensis ssp. sepedonicus biofilm formation

The effect of various pesticides on the biofilm formation by the phytopathogenic bacterium Clavibacter michiganensis ssp. sepedonicus (Cms), the potato ring rot causative agent, was explored for the first time. Systemic herbicides: 2,4-D, diuron, glyphosate, clopyralid, fluorodifen, as well as the commercial preparations “Lazurite,” “Ridomil Gold,” and the mitochondria inhibiting pesticides analog, sodium monoiodoacetate, were studied. These pesticides' effect on the Cms biofilm formation was shown to be distinct and dependent on the agent under question. Cms biofilm formation was reduced when exposed to sodium monoiodoacetate, as well as “Lazurite” preparation, that could be due to the bactericidal effect of these agents. 2,4-D and “Ridomil Gold” preparation stimulated the biofilm formation. Systemic herbicides diuron, glyphosate, clopyralid, fluorodifen did not exert appreciable influence on the process of bacterial biofilm formation.     

Evidence for covalently bonded chlorine–fullerene formed by ozonation and chlorination at room temperature

This article reports for the first time that fullerene (nC₆₀) can form chlorinated disinfection by-products in aqueous systems at ambient temperature. The ability of nC₆₀ to form colloidal suspensions in aqueous media increases the chance that these particles will migrate in the environment and then in drinking water supply systems. Since nC₆₀ is not completely removed by conventional water treatment, any residual nC₆₀ is likely to be oxidized during disinfection process. While the ozonation of nC₆₀ has been studied, little is known about the reaction between nC₆₀ and chlorine. To address this issue, we subjected aqueous nC₆₀ suspensions to chlorination and sequential ozonation/chlorination at ozone dosages of 4.5, 10, 15 and 24 mg O₃/mg nC₆₀. The morphology and physicochemical properties of oxidized nC₆₀ aggregates were evaluated by scanning electron microscopy, transmission electron microscopy, UV–visible absorption spectroscopy and X-ray photoelectron spectroscopy (XPS). We found that while the particles in the as-prepared nC₆₀ were predominantly spheres, the ozonation of nC₆₀ resulted in the formation of irregularly shaped aggregates. The concentration of atomic carbon found by XPS in the nC₆₀ samples decreased from 92 % for the as-prepared nC₆₀ to 50 % for the aggregates ozonated at 24 mg O₃/mg nC₆₀ and then chlorinated at 68 mg Cl₂/L and allowed to react for 100 min. The presence of Cl atoms covalently bonded to C atoms was confirmed by XPS peaks corresponding to a binding energy (E _b) of 200.1–202.4 eV. This demonstrates the need to better assess and monitor the formation of potentially toxic chlorinated disinfection by-products from carbon nanomaterials during water treatment.     

Cultivating Chlorella vulgaris and Scenedesmus quadricauda microalgae to degrade inorganic compounds and pesticides in water

Environmental Science and Pollution Research - This work evaluates the possibility of cultivating Scenedesmus quadricauda and Chlorella vulgaris microalgae in wastewater from the hydroponic...     

Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO2 nanoparticles

The increasing use of nanomaterials incorporated into consumer products leads to the need for developing approaches to establish “quantitative structure–activity relationships” (QSARs) for various nanomaterials. However, the molecular structure as rule is not available for nanomaterials at least in its classic meaning. An possible alternative of classic QSAR (based on the molecular structure) is the using of data on physicochemical features of TiO₂ nanoparticles. The damage to cellular membranes (units L⁻¹) by means of various TiO₂ nanoparticles is examined as the endpoint.     

基于QSAR模型的蒙特卡洛方法分析有机化学物质对大型蚤(Daphnia magna)的毒性

本文建立一系列758种有机化合物对大型蚤(Daphnia magna)毒性的定量结构-活性关系(QSARs)。用简化的分子线性输入系统(SMILES)代表分子结构。用CORAL(关联和逻辑)软件作为工具来开发QSAR模型。这些模型使用蒙特卡罗方法建立,依据的原理是QSAR是一个“随机事件”,假设检验一组随机数据分布在可见的训练集和不可见的验证集。检验了三组分布于可见的训练、校准、测试集中的数据以及不可见的验证集。最佳模型的预测潜能,也就是其不可见的验证集的统计特征如下:n = 87,r² = 0.8377,RMSE = 0.564。建议和讨论了所构建模型的机械解释和适用领域。
精选自Alla P. Toropova, Andrey A. Toropov, Aleksandar M. Veselinovi?, Jovana B. Veselinovi?, Danuta Leszczynska, Jerzy Leszczynski. Monte Carlo based QSAR models for toxicity of organic chemicals to Daphnia magna. Environmental Toxicology and Chemistry: Volume 35, Issue 11, pages 2691–2697, November 2016. DOI: 10.1002/etc.3466
详情请见http://onlinelibrary.wiley.com/doi/10.1002/etc.3466/full