Prediction of chronic toxicity of pharmaceuticals in Daphnia magna by combining ortholog prediction, pharmacological effects, and quantitative structure-activity relationship.

To develop a method for predicting chronic toxicity of pharmaceuticals in Daphnia, we investigated the feasibility of combining the presence of drug-target orthologs in Daphnia magna, classification based on pharmacological effects, and ecotoxicity quantitative structure-activity relationship (QSAR) prediction. We established datasets on the chronic toxicity of pharmaceuticals in Daphnia, including information on therapeutic categories, target proteins, and the presence or absence of drug-target orthologs in D. magna, using literature and databases.

Reversible Electrochromic/Electrofluorochromic Dual Switching in Zn(II)-Based Metallo-Supramolecular Polymer Films.

The introduction of novel materials with multifunctional chromogenic properties, such as electrochromic/electrofluorochromic (EC/EFC) properties, has recently attracted prospective interest in the development of various optoelectronic devices and smart windows. In this study, a novel Zn(II)-based metallo-supramolecular polymer () has been developed as an ON/OFF switchable EFC application with prominent EC behavior. In this regard, the polymeric chain of was first synthesized by 1:1 complexation in a zigzag manner with Zn(II) ions at the metal center and 4,4'-[bis(2,2':6',2″-terpyridinyl)benzene]triphenylamine () as the redox-active ditopic ligand.

Ru(II)-Based Metallo-Supramolecular Polymer with Tetrakis(-methylbenzimidazolyl)bipyridine for a Durable, Nonvolatile, and Electrochromic Device Driven at 0.6 V.

Low-voltage operation, high durability, and long memory time are demanded for electrochromic (EC) display device applications. Metallo-supramolecular polymers (MSPs), composed of a metal ion and ditopic ligand, are one of the recently developed EC materials, and the ligand modification is expected to tune the redox potential of MSP. In order to lower the redox potential of MSP, tetrakis(-methylbenzimidazolyl)bipyridine () was designed as an electronically rich ligand.

Stepwise introduction of three different transition metals in metallo-supramolecular polymer for quad-color electrochromism.

Metallo-supramolecular polymers (MSPs) show unique electrochemical and optical properties, that are different to organic polymers, caused by electronic interactions between metals and ligands. For the development of quad-color electrochromic materials, here we report the stepwise introduction of three different transition metal ions into an MSP, utilizing the different complexation abilities of the transition metals. An MSP with Os(II), Ru(II), and Fe(II) (polyOsRuFe) was synthesized via a stepwise synthetic route through the formation of an Os(II) complex first, followed by the introduction of Ru(II) to the Os(II) complex, and finally the attachment of Fe(II) to the Os(II)-Ru(II) complex to produce the polymer.

Dual-Redox System of Metallo-Supramolecular Polymers for Visible-to-Near-IR Modulable Electrochromism and Durable Device Fabrication.

Dual-redox metallo-supramolecular polymers with a zigzag structure ( and ) were successfully synthesized by 1:1 complexation of a redox-active Fe(II) or Ru(II) ion and 4,4-bis(2,2:6,2-terpyridinyl)phenyl-triphenylamine () as a redox-active ligand. The polymers had high solubility in methanol, and the polymer solutions showed dark brown () or orange-red () coloration. UV-vis spectra of the polymers displayed a strong metal-to-ligand charge transfer (MLCT) absorption in the visible region.

Synthesis of an Alternated Heterobimetallic Supramolecular Polymer Based on Ru(II) and Fe(II).

A heterobimetallic supramolecular polymer (polyRuFe) with alternately complexed Ru(II) and Fe(II) is prepared following a stepwise synthetic route through harnessing first the strongly binding metal ion Ru(II) and then the weakly binding metal ion Fe(II). A high yield of product is achieved in each step. The heterometal ions are incorporated into the polymer chain in identical coordination environments formed by two 2,2':6',2″-terpyridine moieties.

Dual-Branched Dense Hexagonal Fe(II)-Based Coordination Nanosheets with Red-to-Colorless Electrochromism and Durable Device Fabrication.

Highly dense hexagonal Fe(II)-based coordination nanosheets (CONASHs) were designed by dual-branching, at the metal-coordination moieties and the tritopic ligands, which successfully obtained a liquid/liquid interface by the complexation of Fe(II) ions and the tritopic bidentate ligands. The 1:1 complexation was confirmed by titration. The obtained Fe(II)-based nanosheets were fully characterized by small-angle X-ray scattering (SAXS), atomic force microscopy (AFM), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), and X-ray photoelectron spectroscopy (XPS).

Reversible four-color electrochromism triggered by the electrochemical multi-step redox of Cr-based metallo-supramolecular polymers.

Four color electrochromism (yellow, magenta, blue, and navy) has been achieved in Cr(iii)-based metallo-supramolecular polymers (polyCr), which were synthesized by 1 : 1 complexation of Cr ions and 1,4-di[[2,2':6',2''-terpyridin]-4'-yl]benzene (L). The polymer structure was determined by X-ray absorption fine structure (XAFS) measurement and X-ray photoelectron spectroscopy (XPS). The molecular weight of polyCr was calculated as 3.

Constructing Alternated Heterobimetallic [Fe(II)/Os(II)] Supramolecular Polymers with Diverse Solubility for Facile Fabrication of Voltage-Tunable Multicolor Electrochromic Devices.

Metallo-supramolecular polymer (MSP)-based electrochromic devices (ECDs) have drawn much attention because of their variable colors and attractive electrochromic (EC) properties. However, fabrication of voltage-tunable multicolor ECDs using single MSP is yet hard to realize. We anticipated alternate introduction of two different redox-active metal ions in an MSP combined with the adjustment of counteranions could be a solution to fabricate multicolor ECDs.

Precise Synthesis of Alternate Fe(II)/Os(II)-Based Bimetallic Metallo-Supramolecular Polymer.

A novel terpyridine-based bimetallic metallo-supramolecular polymer (polyFeOs) containing alternately complexed Fe(II) and Os(II) ions is synthesized. For precise synthesis of the polymer, a new three-step synthetic pathway is developed to obtain a high yield (%) of product in each step. The first step is the synthesis of dibromo terpyridine-Os(II) complex in 87% yield, the second step is the synthesis of bisterpyridine ligand containing Os(II) (OsL1) in 74% yield, and the last step is the synthesis of polyFeOs in 90% yield.

Modulation of a coordination structure in a europium(iii)-based metallo-supramolecular polymer for high proton conduction.

Developing high proton conducting solid materials is significant in the field of fuel cells. A europium(iii)-based metallo-supramolecular polymer with uncoordinated carboxylic acids (PolyEu-H) was successfully synthesized by modifying the synthesis conditions. The proton conductivity was enhanced with increasing the relative humidity (RH) from 30 to 95% RH.

Relationship between developmental dislocation of the hip in infant and acetabular dysplasia at skeletal maturity.

Previous reports demonstrated 8-60% patients treated for developmental dislocation of hip (DDH) in infancy have residual acetabular dysplasia (AD) at skeletal maturity. AD patients reportedly exhibit abnormal morphology of the pelvis, high rates of comorbid spinal congenital anomalies and high bone mineral density. These physical findings suggest that AD patients have genetic background.