DuPont (Germany)

We investigate the following data mining problem from Computational Chemistry: From a large data set of compounds, find those that bind to a target molecule in as few iterations of biological testing as possible. In each iteration a comparatively small batch of compounds is screened for binding to the target. We apply active learning techniques for selecting the successive batches. One selection strategy picks unlabeled examples closest to the maximum margin hyperplane. Another produces many weight vectors by running perceptrons over multiple permutations of the data. Each weight vector votes with its \\Sigma prediction and we pick the unlabeled examples for whichthe prediction is most evenly split between + and \\Gamma. For a third selec-tion strategy note that each unlabeled example bisects the version space of consistent weight vectors. We estimate the volume on both sides ofthe split by bouncing a billiard through the version space and select unlabeled examples that cause the most even split of the version space. We demonstrate that on two data sets provided by DuPont Pharmaceuticals that all three selection strategies perform comparably well and aremuch better than selecting random batches for testing.

Abstract An experimental study of the mechanical performance of in‐plant recycled fiberglass reinforced polyamide 66 is reported. The fiber length distributions were used to investigate and to predict the influence of process induced fiber shortening on the short term performance of recycled samples compared to that of virgin samples. The results indicate that fiber shortening has a strong influence on strength. Applying a modified Kelly‐Tyson model to the fiber length distribution gave excellent agreement with measured strength. There was no need to vary interface or matrix properties in the theoretical analysis. The effect of reprocessing on these factors does not appear to influence strength within the bounds of the model. The decrease in strength during a continuous in‐plant recycling process is small at a 30 wt% regrind level. Indeed, below 50 wt% regrind, the strength remains within design limits. The impact strength of dry unnotched samples indicated that the resistance is related to the reciprocal fiber length.

Background: The effects on bees of chlorantraniliprole (DPX-E2Y45, DuPont™ Rynaxypyr), a new anthranilic diamide insecticide with a novel and very specific mode of action activating insect ryanodine receptors were investigated. Results: Acute toxicity tests with chlorantraniliprole and the formulations, Coragen and Altacor, demonstrated low intrinsic toxicity to honey bees. Low risk for honey bees was demonstrated in semi-field tunnel tests with flowering Phacelia or wheat (with daily sprays of sugar solution to simulate honey dew) at application rates of Coragen of up to 60 g chlorantraniliprole/ha. Low potential of systemic exposure via pollen and nectar of honeybees to chlorantraniliprole was documented in a residue Phacelia tunnel trial with chlorantraniliprole applied to and mixed into bare soil. The impact of Altacor on bumble bees was studied in a greenhouse test in tomato at 40 g chlorantraniliprole/ha. Bumble bees directly over-sprayed during foraging activity with chlorantraniliprole or exposed to treated plants behaved as controls. Conclusion: Chlorantraniliprole formulations provide excellent tools for integrated pest management (IPM) programmes to conserve pollinating honey bees and bumble bees.

Nephrotomography and ultrasonography were used in 11 dogs with hyperadrenocroticism to assess the value of these techniques for the localization of biochemically diagnosed hyperfunctioning adrenocortical tumors. Both techniques enabled accurate localization of a unilateral adrenal mass in each of the dogs. Cross-sectional diameters of the masses ranged from 1 to 4 cm. In 1 dog, expansion of tumor into the caudal vena cava was revealed by caudal venacavography and ultrasonography. Mineralization in the tumor mass in 2 dogs was easily recognized by nephrotomography, but not by ultrasonography. Paracostal laparotomy confirmed the presence of an adrenocortical tumor in each dog, and expansion of tumor into the caudal vena cava in 1 dog. Cross-sectional diameters of the tumors ranged from 1.2 to 4.5 cm and corresponded well with cross-sectional measurements by nephrotomography and ultrasonography. It was concluded that nephrotomography and ultrasonography have similar diagnostic accuracies for the detection and localization of hyperfunctioning adrenocortical tumors.

An alternative process for the manufacture of powder coatings was developed. The continuously operated process is applicable to new (low-melting and fast-reacting) and conventional powder coating systems and allows to produce coatings with improved properties. The process uses the solubility of compressed gases in melts of coating polymers at pressures up to 220 bar. The single components of a powder coating mixture are melted in separated tanks and are dosed to a static mixer by means of high-pressure pumps. In the mixer the melts are homogenized and simultaneously compressed carbon dioxide is dissolved. The so-formed solution is depressurized directly afterwards over a nozzle into a spray tower. Thereby, the melt is atomized into fine droplets and cooled by the expanding gas. The droplets reach the solidification point of the melt and fine solid particles are formed. The particle size, particle size distribution and the morphology of the powders could be adjusted by the operating parameters of the plant.

Abstract Summary: In this paper, we describe the use of artificial opals from polymer beads as effect pigments in transparent industrial and automotive coatings. For this purpose, we synthesized monodisperse colloids from fluorinated methacrylates by surfactant‐free emulsion polymerization. The fluorinated monomers, in combination with crosslinking, lead to a refractive index contrast, thermal stability, and solvent resistivity necessary for use as effect pigments. After crystallization of the monodisperse polymer beads, crystal flakes with iridescent colors can be obtained. The crystal flakes can act as effect pigments in various transparent industrial and automotive coatings. Due to photonic crystal behavior of effect pigments, color flops up to 100 nm are observed. Crystal flakes of CS ‐7 as effect pigments in a transparent coating. The diameter of the tube is 5 mm. magnified image Crystal flakes of CS ‐7 as effect pigments in a transparent coating. The diameter of the tube is 5 mm.

A new hydroponic study design to determine uptake of chemicals by plant roots was tested by (i) investigating uptake of [14C]-1,2,4-triazole by wheat plants in a ring test with ten laboratory organizations and (ii) studying uptake of ten other radiolabelled chemicals by potato, tomato or wheat plants in two laboratories. Replicate data from the ring test were used to calculate plant uptake factor (PUF) values (uptake into roots and shoots) and transpiration stream concentration factor (TSCF) values (uptake into shoots). Average PUF for 1,2,4-triazole was 0.73 (n = 39, 95% confidence interval (CI): 0.64, 0.82) and the corresponding TSCF value was 1.03 (n = 49, 95% CI: 0.76, 1.3). Boxplots and subsequent classification tree analysis of PUF and TSCF values showed that potential outlier values were > 1.38 and were observed for PUF replicates with low biomass increase (ratio of final to initial biomass ≤ 1.739) and small initial biomass (≤ 1.55 g) and for TSCF replicates with an increase in biomass of < 0.67 g over a period of eight days. Considering only valid replicate data, average values of PUF and TSCF were 0.65 (n = 33, 95% CI: 0.57, 0.73) and 0.64 (n = 39, 95% CI: 0.58, 0.70). The additional experiments with ten chemicals and three plant species showed that uptake was low for polar substances of high molecular weight (≥ 394 g/mol) and that TSCF values increased with log Kow values of the tested chemicals ranging from − 1.54 to 1.88 (polynomial equation with R2 = 0.64). A cluster analysis for three of the compounds that were tested on wheat and tomato indicated that the plant uptake was mainly determined by the substance. Overall, the findings show that the hydroponic study design allows for reliable quantification of plant uptake over a range of compound/crop combinations.

Self‐assembling of opaline materials on porous substrates like paper requires a very fast crystallization, which can be realized with highly monodisperse colloids. This opens the possibility of applying effect pigments to such substrates not by spraying the rather large effect pigments themselves, but by spraying their building blocks, which self‐assemble later on. The feasibility of this approach is presented here for monodisperse polymethyl methacrylate (PMMA) spheres. This process tolerates additives used for ink‐jet printing.

Abstract: Intraguild predation between female erigonid spiders [ Erigone atra (Blackwall) and Oedothorax apicatus (Blackwall), Araneae, Erigonidae] and lacewing larvae (second instar larvae of Chrysoperla carnea (Stephens), Neuropt., Chrysopidae) and interaction effects of predator combinations on cereal aphids were investigated in a microcosm system under laboratory conditions. The microcosm experiments were run for 7 days and consisted of 15wheat seedlings, 15 Sitobion avenae (F) (Hom., Aphididae) as start population, plus a female spider or a lacewing larva or a combination of a spider plus a lacewing larva. The mortality rate of lacewing larvae was significantly increased by 44 and 31% due to intraguild predation by female spiders of E. atra and O. apicatus in comparison with lacewing larvae that were kept alone. The final aphid numbers in the microcosms were significantly reduced by all single predator treatments (spiders, lacewing larvae) and the predator combinations in comparison with controls without predators. The predation effect on aphid populations due to both spider species was similar and not statistically different. An additive effect of the predator combinations ‘spider plus surviving lacewing larva’ was found for both spider species resulting in reduced aphid numbers compared with the single predator treatments. When the lacewing larva was killed by an E. atra female the effects on aphids were non‐additive, but aphid numbers were not statistically increased compared with the lacewing larva treatment. When the lacewing larva was killed by an O. apicatus female, the effects of spider and C. carnea larva were additive on aphid numbers. In the presence of additional prey (fruit flies and Collembola) intraguild predation was not found and E. atra females had no significant effect on the survival of lacewing larvae. In addition, E. atra females had no significant effect on aphid numbers in the presence of fruit flies and Collembola, but in combination with a lacewing larva that survived, a significantly greater reduction of the aphid population was observed compared with the lacewing larva treatment. The body mass of lacewing larvae at the end of the experiment was not statistically influenced by the presence or absence of an E. atra female.

Dermal absorption is a key parameter in non-dietary human safety assessments for agrochemicals. Conservative default values and other criteria in the EFSA guidance have substantially increased generation of product-specific in vitro data and in some cases, in vivo data. Therefore, data from 190 GLP- and OECD guideline-compliant human in vitro dermal absorption studies were published, suggesting EFSA defaults and criteria should be revised (Aggarwal et al., 2014). This follow-up article presents data from an additional 171 studies and also the combined dataset. Collectively, the data provide consistent and compelling evidence for revision of EFSA's guidance. This assessment covers 152 agrochemicals, 19 formulation types and representative ranges of spray concentrations. The analysis used EFSA's worst-case dermal absorption definition (i.e., an entire skin residue, except for surface layers of stratum corneum, is absorbed). It confirmed previously proposed default values of 6% for liquid and 2% for solid concentrates, irrespective of active substance loading, and 30% for all spray dilutions, irrespective of formulation type. For concentrates, absorption from solvent-based formulations provided reliable read-across for other formulation types, as did water-based products for solid concentrates. The combined dataset confirmed that absorption does not increase linearly beyond a 5-fold increase in dilution. Finally, despite using EFSA's worst-case definition for absorption, a rationale for routinely excluding the entire stratum corneum residue, and ideally the entire epidermal residue in in vitro studies, is presented.

A new rationally designed receptor molecule binds adrenaline derivatives in water. Its binding pattern imitates the interplay of noncovalent interactions operating in the natural receptor. High shape selectivity is achieved for the slim dopamine skeleton, and leads to rejection of substrates with an α-substituent, such as amino acid derivatives.

Gravity-driven membrane (GDM) filtration is a strategic alternative to conventional ultrafiltration (UF) for the resilient production of drinking water via ultrafiltration when resources become scarce, given the low dependency on energy and chemicals, and longer membrane lifetime. Implementation at large scale requires the use of compact and low-cost membrane modules with high biopolymer removal capacity. We therefore evaluated (1) to what extent stable flux can be obtained with compact membrane modules, i.e., inside-out hollow fiber membranes, and frequent gravity-driven backwash, (2) whether we can reduce membrane expenses by effectively utilizing second-life UF modules, i.e., modules that have been discarded by treatment plant operators because they are no longer under warranty, (3) if biopolymer removal could be maintained when applying a frequent backwash and with second-life modules and (4) which GDM filtration scenarios are economically viable compared to conventional UF, when considering the influence of new or second-life modules, membrane lifetime, stable flux value and energy pricing. Our findings showed that it was possible to maintain stable fluxes around 10 L/m2/h with both new and second-life modules for 142 days, but a daily gravity-driven backwash was necessary and sufficient to compensate the continuous flux drop observed with compact modules. In addition, the backwash did not affect the biopolymer removal. Costs calculations revealed two significant findings: (1) using second-life modules made GDM filtration membrane investment less expensive than conventional UF, despite the higher module requirements for GDM filtration and (2) overall costs of GDM filtration with a gravity-driven backwash were unaffected by energy prices rise, while conventional UF costs rose significantly. The later increased the number of economically viable GDM filtration scenarios, including scenarios with new modules. In summary, we proposed an approach that could make GDM filtration in centralized facilities feasible and increase the range of UF operating conditions to better adapt to increasing environmental and societal constraints.

Abstract The combination of photolithographic processes and green ceramic body structuring methods allow the fabrication of 1–3 or 2–2 composites with very fine structures and a free geometric design. Two suitable methods – named lost mould resp. jet machining – are presented with their potential to make new transducer geometries in the frequency range ≥ 5 MHz.

The different species formed when gaseous formaldehyde is dissolved in aqueous medium are investigated by a 13 C NMR flow-through technique and the spectra of commercial aqueous form­aldehyde solutions containing methanol completely interpreted. 13 CH 2 O was used to study the crosslinking reaction with gelatin which leads to methylene and oxymethylene bridges between gelatin-amino-groups. On ageing, hardened gelatin shows an increase in the number of methylene bridges.

S.2437-2448

In the first step of earthworm risk assessment for plant protection products (PPPs), the risk is assessed by comparing the no-observed effect levels (NOELs) from laboratory reproduction tests with the predicted exposure of the PPP in soil, while applying a trigger value (assessment factor [AF]) to cover uncertainties. If this step indicates a potential risk, field studies are conducted. However, the predicted environmental concentration in soil, which can be calculated, for example, for different soil layers (ranging from 0-1 cm to 0-20 cm), and the AF determine the conservatism that is applied in this first step. In this review paper, the tier 1 earthworm risk assessment for PPPs is calibrated by comparing the NOEL in earthworm reproduction tests with effect levels on earthworm populations under realistic field conditions. A data set of 54 pairs of studies conducted in the laboratory and in the field with the same PPP was compiled, allowing a direct comparison of relevant endpoints. The results indicate that a tier 1 AF of 5 combined with a regulatory relevant soil layer of 0 to 5 cm provides a conservative tier 1 risk assessment. A risk was identified by the tier 1 risk assessment in the majority of the cases at application rates that were of low risk for natural earthworm populations under field conditions. Increasing the conservatism in the tier 1 risk assessment by reducing the depth of the regulatory relevant soil layer or by increasing the tier 1 AF would increase the number of false positives and trigger a large number of additional field studies. This increased conservatism, however, would not increase the margin of safety for earthworm populations. The analysis revealed that the risk assessment is conservative if an AF of 5 and a regulatory relevant soil layer of 0 to 5 cm is used. Integr Environ Assess Manag 2016;12:643-650. © 2015 SETAC.

Abstract Poly(tetrafluoroethylene) (PTFE) already known since 50 years, Is a unique material among plastics due to its chemical inertness, heat resistance, electrical insulation properties and low coefficient of friction. Its high melt viscosity needs special ways of processing. That fact led to the development of melt‐processible fluoropolymers such as Perfluoroethylene‐propylene (FEP) and Perfluoroalkoxy (PFA). Now we have a third generation which is an amorphous fluorpolymer made by copolymerizing tetrafluoroethylene with 2,2‐bis (trifluoromethyl) ‐ 4,5 ‐ difluoro ‐1,3 ‐ dioxole. The bulky cyclic structure prevents the normal crystallisation as with PTFE polymers. The amorphous fluoropolymers have high clarity and dissolve in selected solvents. Having C‐F, C‐C and C‐O bonds the well known properties as high temperature and chemical resistance are retained. Dielectric constant is in the range 1.83 ‐ 1.93 up to 10.00 MHz the lowest of any plastic material. Optical properties are also very special. Refractive index is very low, in the range 1.29 ‐ 1.32. Transmission is high from UV to IR and the polymer is not photo‐degraded. The unique electrical and optical properties, coupled with high chemical and thermal stability, plus the ability to work from solution offers a powerful tool for those working on the frontiers of technology.

Recently, protein therapeutics have gained significant attention as a result of their enhanced selectivity and diminished side effects compared to traditional small-molecule drugs. Despite their advantages, protein formulations typically suffer from stability issues because of aggregation and denaturation during production and storage, often resulting in detrimental immune responses. Surfactants can be used to stabilize and protect proteins in solution by preventing protein adsorption onto interfaces or by forming protective structures in solution. Herein, a detailed structure–activity relationship study is described, demonstrating the role that hydrophobic tail length plays in surfactant-mediated stabilization of the model therapeutic protein IgG. The FM1000 series, originating from a surfactant scaffold that allows for easy structure modulation, was synthesized by a simple 2-step procedure. First, phenylalanine was acylated with a variety of acyl chlorides of differing lengths to yield n-acyl phenylalanine, which was then coupled to Jeffamine M1000, a polyethylene glycol-based amine, to yield the final surfactant. With this FM1000 series, it was observed that the 14 carbon-long tail surfactant (14FM1000) was optimal at preventing IgG aggregation compared to surfactants with tails that were longer or shorter. Using a combination of dynamic surface tensiometry and quartz crystal microbalance with dissipation, it was hypothesized that 14FM1000 was able to prevent IgG adsorption, and therefore aggregation, by adsorbing appreciably onto surfaces quickly. 14FM1000 had the fastest rate of initial adsorption compared to the other surfactants studied. Short-tail surfactants were slow to and did not adsorb appreciably onto surfaces, allowing IgG adsorption. Although long-tail surfactants were also slow to adsorb, allowing IgG to adsorb and aggregate, their equilibrium adsorption was strong. Additionally, 14FM1000 was the most reversibly adsorbed surfactant, likely improving its ability to desorb and adsorb quickly to transient surfaces, therefore protecting the IgG at each new hydrophobic surface and preventing aggregation. By understanding the structure–activity relationship between surfactants and protein stabilization, we move toward more efficient design of future surfactants increasing the stability and utility of important protein therapeutics.

The implementation of centralized drinking water treatment systems necessitates lower operational costs and improved biopolymer removal during ultrafiltration (UF), which can be afforded by gravity-driven membrane (GDM) filtration. However, prior to implementing GDM filtration in centralized systems, biofilm growth in compacted membrane configurations, such as inside-out hollow fiber (HF), and its impact on permeate flux need to be investigated. To this end, we operated modules with distinct limits on available space for biofilm growth: (1) outside-in 1.5 mm 7-capillary HF (non-limited), (2) inside-out 1.5 mm 7-capillary HF (limited), and (3) inside-out 0.9 mm 7-capillary HF (very limited). Here, we observed that the lower the space available for biofilm growth, the lower the permeate flux. To improve GDM performance with inside-out HF, we applied daily shear stress to the biofilm surface with forward flush (FF) or combined relaxation and forward flush (R+FF). We showed that applying shear stress to the biofilm surface was insufficient for controlling flux loss due to low available space for biofilm growth. At the experimental endpoint, we backwashed with a stepwise transmembrane pressure (TMP) increase or a single TMP on all inside-out HF modules, which removed the biofilm from its base. Afterwards, higher fluxes were yielded. We also showed that all modules exhibited a gradual increase in biopolymer removal followed by stabilization between 70 and 90%. Additionally, control of biofilm growth with surface shear stress did not affect biopolymer removal. In summary, the implementation of inside-out HF with GDM filtration is challenged by low available space for biofilm growth, but may be remedied with a regular backwash to remove biofilm from its base. We showed that a wider range of GDM applications are available; making GDM potentially compatible with implementation in centralized systems, if space limitation is taken into consideration for operation optimization.