Computer-based QSARs for predicting mixture toxicity of benzene and its derivatives

During the past decades, the Quantitative structure-activity relationships (QSARs) have been proven to be reliable tools when little or no empirical data are available in medicinal chemistry, biochemistry, toxicology, and environmental sciences. However, only few studies that quantitatively predict mixtures toxicity have been reported. In this study, the QASR models for the binary mixtures toxicity of 12 benzene and its derivatives, including eight non-polar-narcotic compounds and four polar narcotic compounds were developed, without reference to exact toxicity mechanisms of single compounds. All parameters for the QSAR studies were defined on the basis of quantum mechanical calculations and these parameters were selected by the stepwise procedure. The results of this study provided a simple means of predicting the binary mixtures toxicity from the chemical structure.     

Pesticide toxicity towards microalgae increases with environmental mixture complexity

Environmental Science and Pollution Research - Effect-directed analysis (EDA) aims at identifying the compound(s) responsible for toxicity in a complex environmental sample where several dozens of...     

A novel method dependent only on the mixture information (MIM) for evaluating the toxicity of mixture

Compound contamination and toxicity interaction necessitate the development of models that have an insight into the combined toxicity of chemicals. In this paper, a novel and simple model dependent only on the mixture information (MIM), was developed. Firstly, the concentration-response data of seven groups of binary and multi-component (pseudo-binary) mixtures with different mixture ratios to Vibrio qinghaiensis sp.-Q67 were determined using the microplate toxicity analysis. Then, a desirable non-linear function was selected to fit the data. It was found that there are good linear correlations between the location parameter (α) and mixture ratio (p) of a component and between the steepness (β) and p. Based on the correlations, a mixture toxicity model independent of pure component toxicity profiles was built. The model can be used to accurately estimate the toxicities of the seven groups of mixtures, which greatly simplified the predictive procedure of the combined toxicity.     

Preliminary assessment of antimicrobial activity and acute toxicity of norfloxacin chlorination by-product mixture

Environmental Science and Pollution Research - Among drugs and personal care products, antibiotics arouse interest since they are widely used in human and veterinary medicine and can lead to the...     

Evaluation on the toxicity of ionic liquid mixture with antagonism and synergism to Vibrio qinghaiensis sp.-Q67

Ionic liquids (ILs) are a fascinating group of new chemicals with the potential to replace the classical volatile organic solvents, stimulating many applications in chemical industry. In case ILs are released to the environment, possible combined toxicity should be taken into account and it is, however, often neglected up to now. In this paper, therefore, the concentration-response curves (CRCs) of four groups of IL mixtures with various mixture ratios to Vibrio qinghaiensis sp.-Q67 were determined using the microplate toxicity analysis and were compared to the CRCs predicted by an additive reference model, the concentration addition (CA) or independent action (IA), to identify the toxicity interaction. It is showed that most of the IL mixture rays displayed the classical addition while the remaining rays exhibited antagonism or synergism. Moreover, it is found that the pEC₅₀ values of the mixture rays exhibiting antagonism or synergism are well correlated with the mixture ratio of a certain IL therein.     

Effects of different vermicompost extracts of palm oil mill effluent and palm-pressed fiber mixture on seed germination of mung bean and its relative toxicity

Several treatment technologies are available for the treatment of palm oil mill wastes. Vermicomposting is widely recognized as efficient, eco-friendly methods for converting organic waste materials to valuable products. This study evaluates the effect of different vermicompost extracts obtained from palm oil mill effluent (POME) and palm-pressed fiber (PPF) mixtures on the germination, growth, relative toxicity, and photosynthetic pigments of mung beans (Vigna radiata) plant. POME contains valuable nutrients and can be used as a liquid fertilizer for fertigation. Mung bean seeds were sown in petri dishes irrigated with different dilutions of vermicomposted POME-PPF extracts, namely 50, 60, and 70% at varying dilutions. Results showed that at lower dilutions, the vermicompost extracts showed favorable effects on seed germination, seedling growth, and total chlorophyll content in mung bean seedlings, but at higher dilutions, they showed inhibitory effects. The carotenoid contents also decreased with increased dilutions of POME-PPF. This study recommends that the extracts could serve as a good source of fertilizer for the germination and growth enhancement of mung bean seedlings at the recommended dilutions.     

Quantification of joint effect for hydrogen bond and development of QSARs for predicting mixture toxicity

A QSAR model is successfully proposed to predict the toxicity effect on Photobacterium phosphoreum by nonpolar-narcotic-chemical mixtures and/or polar-narcotic-chemical mixtures. For nonpolar-narcotic-chemical mixtures and polar-narcotic-chemical mixtures, their corresponding hydrophobicity-based QSAR models are derived from regression analysis. Comparison of these two QSAR models make us believe that it is the joint effect of hydrogen bond in polar-narcotic-chemical mixture that leads to the difference between these two models. Such joint effect of hydrogen bond can be quantified as AMH and BMH by using the different partition coefficients of mixtures in various organic phase/water systems. And the regression analysis results convinced us that the introduction of AMH does improve the quality of the QSAR model with r2=0.948, S.E.=0.166 and F=745.201 at P=0.000 for total 84 mixtures.     

混合重金属对硝化颗粒污泥毒性作用的析因实验研究

分别测定了Cu2 、Zn2 和Cd2 对硝化颗粒污泥的单一毒性,采用析因实验研究了二元和三元重金属混合体系对硝化颗粒污泥的联合毒性.结果表明,Cu2 、Zn2 和Cd2 的2 h半抑制浓度EC50分别为95.23、62.11和12.48 mg/L,由析因实验所得的响应曲面模型具有较好的优度(其R2＞0.95),能够对混合体系的联合毒性很好地进行预测,析因实验可以用于环境领域混合体系联合毒性的研究.     

A comparison of mixture toxicity assessment: examining the chronic toxicity of atrazine, permethrin and chlorothalonil in mixtures to Ceriodaphnia cf. dubia

Pesticides predominantly occur in aquatic ecosystems as mixtures of varying complexity, yet relatively few studies have examined the toxicity of pesticide mixtures. Atrazine, chlorothalonil and permethrin are widely used pesticides that have different modes of action. This study examined the chronic toxicities (7-d reproductive impairment) of these pesticides in binary and ternary mixtures to the freshwater cladoceran Ceriodaphnia cf. dubia. The toxicity of the mixtures was compared to that predicted by the independent action (IA) model for mixtures, as this is the most appropriate model for chemicals with different modes of action. Following this they were compared to the toxicity predicted by the concentration addition (CA) model for mixtures. According to the IA model, the toxicity of the chlorothalonil plus atrazine mixture conformed to antagonism, while that of chlorothalonil and permethrin conformed to synergism. The toxicity of the atrazine and permethrin mixture as well as the ternary mixture conformed to IA implying there was either no interaction between the components of these mixtures and/or in the case of the ternary mixture the interactions cancelled each other out to result in IA. The synergistic and antagonistic mixtures deviated from IA by factors greater than 3 and less than 2.5, respectively. When the toxicity of the mixtures was compared to the predictions of the CA model, the binary mixture of chlorothalonil plus atrazine, permethrin plus atrazine and the ternary mixture all conformed to antagonism, while the binary mixture of chlorothalonil plus permethrin conformed to CA. Using the CA model provided estimates of mixture toxicity that did not markedly underestimate the measured toxicity, unlike the IA model, and therefore the CA model is the most suitable to use in ecological risk assessments of these pesticides.     

Prediction of marine atmospheric deposition rates using total 7Be deposition velocities

Samples of atmospheric particulate matter and total atmospheric deposition were collected for a one-year period at a rural site on the Washington coast. Samples were analyzed for 13 stable elements and ⁷Be. The ratios of elements to ⁷Be in air and total deposition samples were similar. The total deposition rates of elements measured were used to predict total deposition velocities of those elements in other areas, then compared to actual measurements at those locations.     

Combining polar organic chemical integrative samplers (POCIS) with toxicity testing to evaluate pesticide mixture effects on natural phototrophic biofilms

Polar organic chemical integrative samplers (POCIS) are valuable tools in passive sampling methods for monitoring polar organic pesticides in freshwaters. Pesticides extracted from the environment using such methods can be used to toxicity tests. This study evaluated the acute effects of POCIS extracts on natural phototrophic biofilm communities. Our results demonstrate an effect of POCIS pesticide mixtures on chlorophyll a fluorescence, photosynthetic efficiency and community structure. Nevertheless, the range of biofilm responses differs according to origin of the biofilms tested, revealing spatial variations in the sensitivity of natural communities in the studied stream. Combining passive sampler extracts with community-level toxicity tests offers promising perspectives for ecological risk assessment.     

Chronic toxicity of diclofenac,carbamazepine and their mixture to Daphnia magna: a comparative two-generational study

Environmental Science and Pollution Research - The chronic toxicity of diclofenac (DCF) and carbamazepine (CBZ) as separate substances and in conjunction with their mixture on Daphnia magna was...     

飞灰及其混合脱硫剂浆液脱硫特性的实验研究

从碱性物溶出率和脱硫容量两个方面，对杭州地区3种电厂飞灰和飞灰－大理石混合脱硫剂进行了实验研究。结果表明，降低pH值有利于飞灰中碱性物的溶出，pH为5－8时，飞灰中碱性物溶出率约为30％。不同电厂飞灰的脱硫容量差异较大，为0.12-0.25gSO2/g飞灰，相当于石灰石脱硫容量的23％－48％。飞灰－大理石混合脱硫剂中飞灰与大理石之间具有相互协同促进作用，对飞灰：大理石为1：1的混合脱硫剂，其脱硫容量Ws60比大理石提高了30％。当脱硫率要求不太高时，可考虑使用飞灰－大理石混合脱硫剂，以部分或全部取代石灰石脱硫剂，从而大大降低脱硫剂成本。     

Evaluation of hydrophobicity in PAH-contaminated soils during phytoremediation

The impact of recalcitrant organic compounds on soil hydrophobicity was evaluated in contaminated soil from a manufactured gas plant site following 12 months of phytoremediation. Significant reduction in soil wetting and water retention was observed in contaminated soil compared to an uncontaminated control. Phytoremediation was effective at reducing total PAHs by 69% with corresponding changes in soil classification from extremely hydrophobic (initial sample) to moderately-strongly hydrophobic (planted) and hydrophilic-very hydrophilic (unplanted) after 12 months. The greatest reduction in soil hydrophobicity was observed in the unplanted, unfertilized treatments that had the lowest removal rate of PAHs. The presence of plants may contribute to hydrophobicity in contaminated soil.     

铝的生物毒性及其防治策略

铝是重要的金属元素,它的广泛应用导致了水体,土壤以及各种水生物,动植物体内残余铝含量不断升高,直接或间接地危害到人体身心健康,威胁着人类的生存和发展。     

Acute toxicity of 353-nonylphenol and its metabolites for zebrafish embryos

Background, aim and scope  Nonylphenol (NP) can be detected in the aquatic environment all over the world. It is applied as a technical mixture of isomers of which 353-NP is the most relevant both in terms of abundance (about 20% of total mass) and endocrine potential. 353-NP is metabolised in sewage sludge. The aims of the present study were to determine and to compare the acute toxicity of t-NP, 353-NP and its metabolites as well as to discuss if the toxicity of 353-NP changes during degradation. Materials and methods  353-NP and two of its metabolites were synthesised. The zebrafish embryo test was performed according to standard protocols. Several lethal and non-lethal endpoints during embryonal development were reported. NOEL, LOEL and EC₅₀ were calculated. Results  All tested compounds caused lethal as well as non-lethal malformations during embryo development. 353-NP showed a higher toxicity (EC₅₀ for lethal endpoints 6.7 mg/L) compared to its metabolites 4-(3.5-dimethyl-3-heptyl)-2-nitrophenol (EC₅₀ 13.3 mg/L) and 4-(3,5-dimethyl-3-heptyl)-2-bromophenol (EC₅₀ 27.1 mg/L). Discussion  In surface water, concentrations of NP are far below the NOEC identified by the zebrafish embryo test. However, in soils and sewage sludge, concentrations may reach or even exceed these concentrations. Therefore, sludge-treated sites close to surface waters should be analysed for NP and its metabolites in order to detect an unduly high contamination due to runoff events. Conclusions  The results of the present study point out that the toxicity of 353-NP probably declines during metabolisation in water, sediment and soil, but does not vanish since the major metabolites exhibit a clear toxic potential for zebrafish embryos. Recommendations and perspectives  Metabolites of environmental pollutants should be included in the ecotoxicological test strategy for a proper risk assessment. An erratum to this article can be found at