pinecone/core-2020-05-10-deduplication huggingface dataset:
Global and local quantitative structure-property relationship models to predict the impact sensitivity of nitro compounds

International audienceNew quantitative structure-property relationships were developed to predict accurately the impact sensitivity of nitro compounds from their molecular structures. Such predictive approaches represent good alternative to complete experimental testing in development process or for regulatory issues (e.g., within the European REACH regulation). To achieve highly predictive models, two approaches were used to explore the whole diversity of nitro compounds included in a dataset of 161 molecules. In the first step, local models, dedicated to nitramines, nitroaliphatics, and nitroaromatics, were proposed. After that, a global model was developed to be applicable for the whole range of the nitro compounds of the dataset. In both cases, large series of molecular descriptors were calculated from quantum chemically calculated molecular structures, and multilinear regressions were computed to correlate them with experimental impact sensitivities. Both the global and local models could predict nitramines and nitroaliphatics in high accuracy whereas nitroaromatics were more difficult to be predicted due to their complex decomposition mechanisms. The proposed models were validated in the perspective of potential regulatory use according to the OECD principles, including internal, external validation, and the definition of their applicability domain. So, they could then be used for prediction either separately or in a consensus approach
A mechanistic and experimental study on the diethyl ether oxidation

International audienceThis work presents the results of the theoretical investigations on autoxidation process of diethyl ether (DEE), a chemical largely used as solvent in laboratories and considered to be responsible for various accidents. Based on Density Functional Theory calculations, the aims of this study were the identification of all the most probable reaction paths involved in DEE oxidation (at ambient temperature and under conditions that reflect normal storage conditions) and the characterization of products and all potential hazardous intermediates, such as peroxides. Results indicate that industrial hazards could be related to hydroperoxide formation and accumulation during the chain propagation step. A detailed kinetics model of DEE oxidation in the gas phase was then developed from all energetic and kinetics parameters collected during the mechanistic study. Outputs of the kinetics model, in terms of time of evolution of product concentrations, have been then compared with the experimentally measured concentration of products (notably hydroperoxides) issued from tests on DEE oxidation conducted under accelerated conditions with autoclaves
Investigating the in situ degradation of atrazine in groundwater.

This study focused on whether or not atrazine could be degraded by indigenous groundwater bacteria as part of an in situ remediation approach. Groundwater was taken from an unconfined middle upper chalk site where concentrations of atrazine and nitrate were typically in the ranges 0.02-0.2 µg litre-1 and 11.6-25.1 mg NO3-N litre-1 respectively. Sacrificial batch studies were performed using this groundwater spiked with atrazine at a concentration of 10 µg litre-1 in conjunction with a minimal mineral salts liquid (Glu-MMSL) medium which contained glucose as the sole carbon source. Treatments comprised either the Glu-MMSL groundwater cultured bacteria or Pseudomonas sp. strain ADP. Results from sacrificial batches indicated the occurrence of bacterial growth and denitrification as monitored by optical density (absorbance at 600 nm) and NO3-N content. Analysis of atrazine content by solid phase extraction coupled with high-performance liquid chromatography showed no degradation of atrazine over a period of 103 days in either treatment. These results indicated that no acclimatised bacterial community featuring positive degraders to the herbicide atrazine had become established within this chalk aquifer in response to the trace levels encountered. Copyright © 2006 Society of Chemical Industry
Sorption–desorption of flucarbazone and propoxycarbazone and their benzenesulfonamide and triazolinone metabolites in two soils

5 pages, 3 figures, 1 table, 17 references.Sorption–desorption interactions of pesticides with soil determine the availability of pesticides\ud
in soil for transport, plant uptake and microbial degradation. These interactions are affected by the\ud
physical and chemical properties of the pesticide and soil and, for some pesticides, their residence\ud
time in the soil. While sorption–desorption of many herbicides has been characterised, very little work\ud
in this area has been done on herbicide metabolites. The objective of this study was to characterise\ud
sorption–desorption of two sulfonylaminocarbonyltriazolinone herbicides, flucarbazone and propoxycarbazone,\ud
and their benzenesulfonamide and triazolinone metabolites in two soils with different physical and chemical\ud
properties. Kf values for all four chemicals were greater in clay loam soil, which had higher organic carbon\ud
and clay contents than loamy sand. Kf−oc ranged from 29 to 119 for the herbicides and from 42 to 84 for the\ud
metabolites. Desorption was hysteretic in every case. Lower desorption in themore sorptive system might indicate\ud
that hysteresis can be attributed to irreversible binding of the molecules to soil surfaces. These data show the\ud
importance of characterisation of both sorption and desorption of herbicide residues in soil, particularly in the case\ud
of prediction of herbicide residue transport. In this case, potential transport of sulfonylaminocarbonyltriazolinone\ud
herbicidemetabolites would be overpredicted if parent chemical soil sorption values were used to predict transport.Peer reviewe
Integrated Pest Management Portfolios in UK Arable Farming: Results of a Farmer Survey

BACKGROUND. Farmers are faced with a wide range of pest management (PM) 
options which can be adopted in isolation or alongside complement or substitute strategies. This paper presents the results of a survey of UK cereal producers focusing on the character and diversity of PM strategies currently used by, or available to, farmers.  In addition, the survey asked various questions pertaining to agricultural policy participation, attitude toward environmental issues, sources of PM advice and information and the important characteristics of PM technologies.  
 
RESULTS. The results indicate that many farmers do make use of a suite of PM 
techniques and that their choice of integrated PM (IPM) portfolio appears to be jointly dictated by farm characteristics and Government policy. Results also indicate that portfolio choice does affect the number of subsequent insecticide applications per crop. 
 
CONCLUSIONS. These results help to identify the type of IPM portfolios considered adoptable by farmers and highlight the importance of substitution in IPM portfolios. As such, these results will help to direct R&D effort toward the realisation of more sustainable PM approaches and aid the identification of potential portfolio adopters. These findings highlight the opportunity a revised agri-environmental policy design could generate in terms of by enhancing coherent IPM portfolio adoption.
Field efficacy of Imidacloprid and Steinernema carpocapsae in a chitosan formulation against the Red Palm Weevil Rhynchophorus ferrugineus (Coleoptera: Curculionidae) in Phoenix canariensis

BACKGROUND: The invasive red palm weevil, Rhynchophorus ferrugineus (Olivier), has become the major pest of palms in the
Mediterranean Basin. Chemical control against this species is difﬁcult because of its cryptic habits and is mainly based on the
repeated application of large quantities of synthetic insecticides. The aim of this work has been to evaluate in the ﬁeld the
efﬁcacy of imidacloprid (Conﬁdor
240 OD) and Steinernema carpocapsae Weiser with chitosan (Biorend R
Palmeras) as soil
and stipe treatments respectively, alone or in combination, against this pest.
RESULTS: All treatments signiﬁcantly reduced the mean number of immature stages of R. ferrugineus per palm. However, there
were no signiﬁcant differences among the different treatments considered. Efﬁcacies ranged from 83.8 to 99.7% for the mean
number of immature stages found in the palms and resulted in a signiﬁcant increase in palm survival compared with the
untreated control (75.0–90.0% versus 16.5% respectively).
CONCLUSION: Both imidacloprid and S. carpocapsae in a chitosan formulation proved highly effective against R. ferrugineus in
the ﬁeld, and their efﬁcacies did not signiﬁcantly change when used in combinatio
Improving detection probabilities for pests in stored grains

BACKGROUND: The presence of insects in stored grains is a significant problem for grain farmers, bulk grain handlers and distributors worldwide. Inspections of bulk grain commodities is essential to detect pests and therefore to reduce the risk of their presence in exported goods. It has been well documented that insect pests cluster in response to factors such as microclimatic conditions within bulk grain. Statistical sampling methodologies for grains, however, have typically considered pests and pathogens to be homogeneously distributed throughout grain commodities. In this paper we demonstrate a sampling methodology that accounts for the heterogeneous distribution of insects in bulk grains. \ud
RESULTS: We show that failure to account for the heterogeneous distribution of pests may lead to overestimates of the capacity for a sampling program to detect insects in bulk grains. Our results indicate the importance of the proportion of grain that is infested in addition to the density of pests within the infested grain. We also demonstrate that the probability of detecting pests in bulk grains increases as the number of sub-samples increases, even when the total volume or mass of grain sampled remains constant. \ud
CONCLUSION: This study demonstrates the importance of considering an appropriate biological model when developing sampling methodologies for insect pests. Accounting for a heterogeneous distribution of pests leads to a considerable improvement in the detection of pests over traditional sampling models. \u
Lepidopteran larva consumption of soybean foliage: basis for developing multiple-species economic thresholds for pest management decisions.

BACKGROUND: Defoliation by Anticarsia gemmatalis (H ¨ ubner), Pseudoplusia includens (Walker), Spodoptera eridania (Cramer), S. cosmioides (Walker) and S. frugiperda (JE Smith) (Lepidoptera: Noctuidae) was evaluated in four soybean genotypes. A multiple-species economic threshold (ET), based upon the species? feeding capacity, is proposed with the aim of improving growers? management decisions on when to initiate control measures for the species complex. RESULTS: Consumption by A. gemmatalis, S. cosmioides or S. eridania on different genotypes was similar. The highest consumption of P. includens was 92.7 cm2 on Codetec 219RR; that of S. frugiperda was 118 cm2 on Codetec 219RR and 115.1 cm2 on MSoy 8787RR. The insect injury equivalent for S. cosmoides, calculated on the basis of insect consumption, was double the standard consumption by A. gemmatalis, and statistically different from the other species tested, which were similar to each other. CONCLUSIONS: As S. cosmioides always defoliated nearly twice the leaf area of the other species, the injury equivalent would be 2 for this lepidopteran species and 1 for the other species. The recommended multiple-species ET to trigger the beginning of insect control would then be 20 insect equivalents per linear metre.201
Reduced metribuzin pollution with phosphatidylchline clay formulations

8 pages, 5 tables, 6 figures, 40 references.BACKGROUND: Metribuzin is a widely used herbicide that has been identified as a groundwater contaminant. In this study,\ud
slow-release formulations of metribuzin were designed by encapsulating the active ingredient in phosphatidylcholine (PC)\ud
vesicles and adsorbing the vesicles ontomontmorillonite.\ud
RESULTS:Themaximumactive ingredient content intheslow-release formulationswas246g kg−1. Infrared spectroscopy results\ud
revealed that the hydrophobic interactions between metribuzin and the alkyl chains on PCwere necessary for encapsulation. In\ud
addition,water bridges connecting the herbicide and the PC headgroup enhanced the solubility ofmetribuzin in PC. Adsorption\ud
experiments in soils were performed to evaluate the relationship between sorption and leaching. Funnel experiments in a sandy\ud
soil revealed that the herbicide was not irreversibly retained in the formulation matrix. In soil column experiments, PC–clay\ud
formulations enhanced herbicide accumulation and biological activity in the top soil layer relative to a commercial formulation.\ud
PC–clay formulations also reduced the dissipation of metribuzin by a factor of 1.6–2.5.\ud
CONCLUSIONS: A reduction in the recommended dose of metribuzin can be achieved by employing PC–clay formulations,\ud
which reduces the environmental risk associated with herbicide applications.Moreover, PC andmontmorillonite are non-toxic\ud
and do not negatively affect the environment.This research was supported by the MEC Project CTM2009-07425\ud
and Junta de Andalucía Project P09-RNM4581. Both projects\ud
received funding by the European Social Fund.Peer reviewe
Synthesis of allylic trifluoromethyl ketones and their activity as inhibitors of the sex pheromone of the leopard moth, Zeuzera pyrina L. (Lepidoptera: Cossidae)

Trifluoromethyl ketones (TFMKs), structurally related to the pheromones, are good inhibitors of pheromone communication in insects. To determine their activity on Zeuzera pyrina L. (Lepidoptera: Cossidae), a polyphagous pest, the authors have prepared two diunsaturated TFMK analogues of the major (3) and the minor (4) pheromone components, and two monounsaturated ones (5, 6). Their biological activity in electroantennogram (EAG), wind tunnel and field tests is presented.The authors acknowledge the EC (Biosynthetic Infochemical Communication project, contract 032275) for a contract to LM, and SEDQ SA for free samples of (Z)-13-hexadecenal, (Z,E)-3,13-octadecadienol and (Z)-11-hexadecen-1-ol. This work was also partially financed by grants AGL2004-05812/AGR and AGL2006-13489-C02-01/AGR (Spanish Ministry for Education and Science). The authors are grateful to T Calvo and A Palerm for their technical support, and to N Varela for help in writing the manuscript.Peer reviewe
Investigating the phytotoxicity of the graminicide fluazifop-P-butyl against native UK wildflower species

BACKGROUND: The selective graminicide fluazifop-P-butyl is used for the control of grass weeds in dicotyledonous crops, and commonly applied in amenity areas to reduce grass productivity and promote wildflower establishment. However, evidence suggests that fluazifop-P-butyl might also have phytotoxic effects on some non-target plants. This study investigates the effects of fluazifop-P-butyl on the emergence, phytotoxicity and above-ground biomass of nine perennial wildflower species and two grass species, following pre- and post-emergent applications at half, full and double label rates in a series of glasshouse experiments.\ud
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RESULTS: While pre- and post-emergent applications of fluazifop-P-butyl caused reductions in seedling emergence and increased phytotoxicity on native wildflower and grass species, these effects were temporary for the majority of wildflower species tested, and generally only occurred at the double application rate. No differences in biomass were observed at any of the rates, suggesting good selectivity and no long-term effects of fluazifop-P-butyl application on the wildflower species from either pre-emergent or post-emergent applications.\ud
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CONCLUSION: These results have direct relevance to the management of amenity areas for biodiversity, as they confirm the suitability of these wildflower species for inclusion in seed mixtures where fluazifop-P-butyl is to be applied to control grass productivity
Sorption and dissipation of aged metolachlor residues in eroded and rehabilitated soils

BACKGROUND: Sorption and dissipation of aged metolachlor were characterized in rehabilitated and eroded prairie soils using sequential batch slurry (conventional) and accelerated solvent extraction (ASE). RESULTS: In spite of an almost twofold difference in soil organic carbon (OC) content, S-metolachlor sorption coefficients (K(d)) and dissipation rates (DT(50)) were the same in soils from different landscape positions within an eroded landform. Soil was moved within the landform to increase productivity. In areas receiving topsoil addition, S-metolachlor K(d) was higher and DT(50) was longer than in eroded areas. The efficiency of extraction was higher for ASE than for conventional extractions. No consistent aging effect on K(d) was observed. Mineralization in 8 weeks accounted for < 10% of the applied metolachlor. CONCLUSION: The results of this laboratory study support a field dissipation study. Both showed that S-metolachlor has the same retention and dissipation rate throughout an eroded landform, which was not expected owing to the large variability in soil properties, including OC concentrations. Altering soil properties by adding topsoil increased metolachlor sorption and persistence. The method of extraction (conventional versus ASE) affected calculated sorption coefficients and dissipation rates. In all cases, groundwater ubiquity scores (GUSs) categorized metolachlor as having intermediate mobility.Peer Reviewe
Insecticide susceptibility status in three medically important species of mosquitoes, Anopheles stephensi, Aedes aegypti and Culex quinquefasciatus, from Bruhat Bengaluru Mahanagara Palike, Karnataka, India

Background: Development of resistance among mosquito vectors of diseases is of growing concern in many countries of the subtropics, including much of India. The distributions of susceptibility/resistance to insecticides are scarcely recorded and are unknown in many parts of India. This manuscript reports the susceptibility status among strains of Anopheles stephensi, Aedes aegypti and Culex quinquefasciatus collected from different geographical areas of Bruhat Bengaluru Mahanagara Palike (BBMP), Karnataka, to six conventionally used insecticides. Results: An. stephensi, Ae. aegypti and Cx. quinquefasciatus from different geographic areas showed susceptibility towards temephos. However, susceptibility was meagre for most of the other insecticides used in the study. Strong resistance to propoxur was reported in Ullala (RR90 = 467.1) and Bannerghatta (RR90 = 12 265) populations of An. stephensi and Ae. aegypti respectively. RR90 â 12 830 was recorded as higher in the Yelahanka (YLK) population of Cx. quinquefasciatus to neem. Significant differences at LC50 and LC90 concentrations were observed against various insecticides in different mosquito populations. Resistance was observed against some of the larvicides for the diagnostic dose recommended by WHO. Conclusion: The results form baseline data on the susceptibility status of three medically important mosquito vectors of diseases to commonly used insecticides in the field at present emphasise the importance of carrying out more effective and planned vector control measures. Â© 2012 Society of Chemical Industry
Frankliniella occidentalis (Pergande) integrated pest management programs for fruiting vegetables in Florida

This is the publisher’s final pdf. The article is copyrighted by the Society of Chemical Industry and published by John Wiley & Sons, Inc. It can be found at: http://onlinelibrary.wiley.com/journal/10.1002/%28ISSN%291526-4998. To the best of our knowledge, one or more authors of this paper were federal employees when contributing to this work.BACKGROUND: The spread of the western flower thrips, Frankliniella occidentalis (Pergande) (Thysanoptera: Thripidae), resulted in the worldwide destabilization of established integrated pest management programs for many crops. Efforts to control the pest and the thrips-vectored tospoviruses with calendar applications of broad-spectrum insecticides have been unsuccessful. The result has been a classic ‘3-R’ situation: resistance to numerous insecticides; resurgence of the western flower thrips populations as a result of natural predators and native competitor thrips being eliminated; replacement by various other pests. This paper reports on integrated pest management programs for fruiting vegetables that are effective, economical, ecologically sound and sustainable.\ud
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RESULTS: The components include the following: define pest status (economic thresholds); increase biotic resistance (natural enemies and competition); integrate preventive and therapeutic tactics (scouting, ultraviolet-reflective technologies, biological control, compatible insecticides, companion plants and fertility); vertically integrate the programs with other pests; continually communicate latest science-based management tactics with end-users.\ud
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CONCLUSION: These programs have been widely implemented in Florida and have significantly improved the management of western flower thrips and thrips-transmitted viruses
Efficacy of sulfuryl fluoride against the pinewood nematode, Bursaphelenchus xylophilus (Nematoda: Aphelenchidae), in Pinus pinaster boards

BACKGROUND: The pinewood nematode (PWN) Bursaphelenchus xylophilus is an important conifer disease worldwide. It is the direct cause of the death of millions of pines in south-east Asia (mainly Japan, China and Korea) and has been established in Portugal since 1999. The phasing out of methyl bromide has created an urgent need for alternative treatment of wood packaging materials. The effect of sulfuryl fluoride (SF), a broad-spectrum fumigant used to control insects, was tested in Pinus pinaster boards naturally infested by PWN.
RESULTS: Boards were fumigated for 24 h at three different temperatures (15, 20 and 30 ◦ C) with dosage ranges of 3169 – 4407, 1901 – 4051 and 1385 – 2141 gh m−3 respectively. Treated wood was sampled for nematode identification and counting, before treatment and after 24 h, 72 h and 21 days. No survival was found in the 15 ◦ C and 30 ◦ C treatments, while at 20 ◦ C the mortality ranged from 94.06 to 100%. Some reasons for the survival at 20 ◦C are presented.
CONCLUSION: Results confirm SF to be an effective quarantine treatment for PWN at 15 and 30 ◦ C. Further studies are needed to obtain the most effective dosage at 20 ◦ C, and to determine the toxicity of SF fumigation on B. xylophilus at other temperatures, especially at 25 ◦C.
⃝c 2013SocietyofChemicalIndustr