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partition coefficient

Hyo-Rim Lee, Sung-Chan Lee, Ji-Eun Lee, Seon-Mi Seo, Yong-Chul Jeong, Chan-Sik Jung, Mark G Moloney, Il-Kwon Park
Among 98 3-acyltetramic acid analogues, compounds 1c, 2c, 2f and 2g, showed >90% nematicidal activity against the pine wood nematode Bursaphelenchus xylophilus at a 10 μg/mL concentration. The nematicidal activities of compounds 1d, 1h, and 2k were a little lower at 88.0%, 85.8%, and 57.2% at a 10 μg/mL concentration, respectively. The nematicidal activity of emamection benzoate, widely used in Korea for the prevention of pine wilt disease, was 32.3% at a 10 μg/mL concentration. Other 3-acyltetramic acid analogues showed less than 30% nematicidal activity...
September 18, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Mohsen Mohammadgholi, Nourollah Sadeghzadeh, Mostafa Erfani, Saeid Abediankenari, Seyed Mohammad Abedi, Iman Emrarian, Narjes Jafari, Ramezan Behzadi
BACKGROUND: Human fibronectin extra-domain B (EDB) is particularly expressed during angiogenesis progression. It is, thus, a promising marker of tumour growth. Aptides are a novel class of peptides with high-affinity binding to specific protein targets. APTEDB is an antagonist-like ligand that especially interacts with human fibronectin EDB. OBJECTIVE: This study was the first attempt in which the hydrazinonicotinamide (HYNIC)-conjugated APTEDB was labelled with technetium-99m (99mTc) as an appropriate radiotracer and tricine/EDDA exchange labeling ...
September 18, 2017: Anti-cancer Agents in Medicinal Chemistry
Carlos K H Wong, Colman S C Fung, Esther Y T Yu, Eric Y F Wan, Anca K C Chan, Cindy L K Lam
BACKGROUND: This study examined whether temporal trends exist in treatment of patients with type 2 diabetes (T2D) and quality of diabetes care after implementation of quality improvement initiative in primary care setting. METHODS: We conducted a population-based retrospective cohort study of 202,284 patients with T2D who were routinely managed in primary care clinics. We examined the change over time and the variability between clinics in quality-of-care from Hospital Authority administrative data over a five-year period (2009-2013), and used multilevel logistic regression to adjust for patient and clinic characteristics...
September 19, 2017: Diabetes/metabolism Research and Reviews
Nicola Allison
The boron geochemistry of coral skeletons reflects the dissolved inorganic carbon (DIC) chemistry of the calcification fluid from which the skeletons precipitates and may be a valuable tool to investigate the effects of climate change on coral calcification. In this paper I calculate the predicted B/Ca of aragonite precipitating from seawater based fluids as a function of pH, [DIC] and [Ca(2+)]. I consider how different co-precipitating DIC species affect aragonite B/Ca and also estimate the impact of variations in the B(OH)4(-)/co-precipitating DIC aragonite partition coefficient (KD), which may be associated with changes in the DIC and Ca(2+) chemistry of the calcification fluid...
August 2017: Heliyon
Benjamin Vidal, Iuliia A Karpenko, François Liger, Sylvain Fieux, Caroline Bouillot, Thierry Billard, Marcel Hibert, Luc Zimmer
INTRODUCTION: Oxytocin plays a major role in the regulation of social interactions in mammals by interacting with the oxytocin receptor (OTR) expressed in the brain. Furthermore, the oxytocin system appears as a possible therapeutic target in autism spectrum disorders and other psychiatric troubles, justifying current pharmacological researches. Since no specific PET radioligand is currently available to image OTR in the brain, the aim of this study was to radiolabel the specific OTR antagonist PF-3274167 and to evaluate [(11)C]PF-3274167 as a potential PET tracer for OTR in rat brains...
August 2, 2017: Nuclear Medicine and Biology
Jahanzaib Arshad, Muhammad Hanif, Sanam Movassaghi, Mario Kubanik, Amir Waseem, Tilo Söhnel, Stephen M F Jamieson, Christian G Hartinger
Ru(II) and Os(II) complexes of 2-pyridinecarbothioamide ligands were introduced as orally administrable anticancer agents (S.M. Meier, M. Hanif, Z. Adhireksan, V. Pichler, M. Novak, E. Jirkovsky, M.A. Jakupec, V.B. Arion, C.A. Davey, B.K. Keppler, C.G. Hartinger, Chem. Sci., 2013, 4, 1837-1846). In order to identify structure-activity relationships, a series of N-phenyl substituted pyridine-2-carbothiamides (PCAs) were obtained by systematically varying the substituents at the phenyl ring. The PCAs were then converted to their corresponding Ru(II)(η(6)-p-cymene) complexes and characterized spectroscopically and by X-ray diffraction as well as in terms of stability in water and HCl...
September 4, 2017: Journal of Inorganic Biochemistry
Mark L Brusseau
A comprehensive understanding of the transport and fate of per- and poly-fluoroalkyl substances (PFAS) in the subsurface is critical for accurate risk assessments and design of effective remedial actions. A multi-process retention model is proposed to account for potential additional sources of retardation for PFAS transport in source zones. These include partitioning to the soil atmosphere, adsorption at air-water interfaces, partitioning to trapped organic liquids (NAPL), and adsorption at NAPL-water interfaces...
September 12, 2017: Science of the Total Environment
Soonyoung Yu, Sang-Il Hwang, Seong-Taek Yun, Gitak Chae, Dongsu Lee, Ki-Eun Kim
Fate and transport of 72 chemicals in soil and groundwater were assessed by using a multiphase compositional model (CompFlow Bio) because some of the chemicals are non-aqueous phase liquids or solids in the original form. One metric ton of chemicals were assumed to leak in a stylized facility. Scenarios of both surface spills and subsurface leaks were considered. Simulation results showed that the fate and transport of chemicals above the water table affected the fate and transport of chemicals below the water table, and vice versa...
September 15, 2017: Environmental Science and Pollution Research International
Huan-San Zhao, Xi-Cun Zhu, Cheng Li, Yu Wei, Geng-Xing Zhao, Yuan-Mao Jiang
The influence of the equidistant sampling method was explored in a hyperspectral model for the accurate prediction of the water content of apple tree canopy. The relationship between spectral reflectance and water content was explored using the sample partition methods of equidistant sampling and random sampling, and a stepwise regression model of the apple canopy water content was established. The results showed that the random sampling model was Y = 0.4797 - 721787.3883 × Z3 - 766567.1103 × Z5 - 771392...
September 11, 2017: Scientific Reports
Harkirat Kaur, Amit Bansiwal, Girivyankatesh Hippargi, Girish R Pophali
Adsorption of three pharmaceuticals and personal care products (PPCPs), namely caffeine, ibuprofen and triclosan on commercial powdered activated carbon was examined in aqueous medium. The contaminants were chosen based on their diverse log Kow (octanol-water partition coefficient) viz. - 0.07 for caffeine, 3.97 for ibuprofen and 4.76 for triclosan to examine the role of hydrophobicity on adsorption process. The adsorbent characterisation was achieved using BET surface area, SEM, pore size distribution studies and FTIR...
September 11, 2017: Environmental Science and Pollution Research International
Fengyu Jiao, Peijun Wei, Yueqiu Li
Reflection and transmission of plane waves through a flexoelectric piezoelectric slab sandwiched by two piezoelectric half-spaces are studied in this paper. The secular equations in the flexoelectric piezoelectric material are first derived from the general governing equation. Different from the classical piezoelectric medium, there are five kinds of coupled elastic waves in the piezoelectric material with the microstructure effects taken into consideration. The state vectors are obtained by the summation of contributions from all possible partial waves...
August 24, 2017: Ultrasonics
K Mitev, P Cassette, I Tartès, S Georgiev, I Dimitrova, D Pressyanov
This work presents the results of an experimental study of the Makrofol(®) N and Makrofol(®) DE polycarbonate foils absorption properties of (85)Kr and (131m)Xe. The diffusion lengths of (85)Kr and (131m)Xe in both types of foils are determined. The partition coefficients of (85)Kr from air and water and that of (131m)Xe from air in Makrofol(®) N are determined. The partition coefficients of (85)Kr from water and (131m)Xe from air in Makrofol(®) DE are also determined. The parameters are determined for T = 22°C and allow for the full characterization of sorption and desorption of (85)Kr and (131m)Xe in the foils at this temperature...
July 14, 2017: Applied Radiation and Isotopes
Richard L Anderson, David J Bray, Andrea S Ferrante, Massimo G Noro, Ian P Stott, Patrick B Warren
We present a systematic, top-down, thermodynamic parametrization scheme for dissipative particle dynamics (DPD) using water-octanol partition coefficients, supplemented by water-octanol phase equilibria and pure liquid phase density data. We demonstrate the feasibility of computing the required partition coefficients in DPD using brute-force simulation, within an adaptive semi-automatic staged optimization scheme. We test the methodology by fitting to experimental partition coefficient data for twenty one small molecules in five classes comprising alcohols and poly-alcohols, amines, ethers and simple aromatics, and alkanes (i...
September 7, 2017: Journal of Chemical Physics
Huiting Huang, Lirong Gao, Dan Xia, Lin Qiao
Chlorinated paraffins (CPs) are highly complex technical mixtures, and the short chain chlorinated paraffins (SCCPs) are classed as persistent and have been included in the Stockholm Convention. However, there have been few studies of SCCPs and medium chain chlorinated paraffins (MCCPs) and their bioaccumulation and biomagnification in different species of fish. The present study investigated the levels, congener group profiles, bioaccumulation, and biomagnification of SCCPs and MCCPs in different species of fish from Liaodong Bay, North China...
September 7, 2017: Scientific Reports
Xiaoxuan Wei, Quan Yuan, Bakire Serge, Ting Xu, Guangcai Ma, Haiying Yu
Polybrominated diphenyl ethers (PBDEs), a group of typical brominated flame retardants (BFRs), have drawn an increasing concern due to their widespread manufacture, usage and disposal around the world and the frequent detection in a variety of environmental media. In the present study, we investigated the molecular mechanism of the partitioning equilibrium of PBDEs between gas and atmospheric particles, and developed a new temperature-dependent predictive model for the gas/particle partition coefficient (KP) of these chemicals...
August 29, 2017: Chemosphere
Hiroaki Todo
Excised human skin is utilized for in vitro permeation experiments to evaluate the safety and effect of topically-applied drugs by measuring its skin permeation and concentration. However, ethical considerations are the major problem for using human skin to evaluate percutaneous absorption. Moreover, large variations have been found among human skin specimens as a result of differences in age, race, and anatomical donor site. Animal skins are used to predict the in vivo human penetration/permeation of topically-applied chemicals...
September 6, 2017: Pharmaceutics
Samuel Genheden
We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0...
September 5, 2017: Journal of Computer-aided Molecular Design
Rafael López-Blanco, David Moreno-González, Rocío Nortes-Méndez, Juan F García-Reyes, Antonio Molina-Díaz, Bienvenida Gilbert-López
The purpose of the present work was the experimental evaluation of pesticides transfer to virgin olive oil during the production step and prediction of their processing factors, which could be eventually used for the calculation of maximum residue limits (MRLs) in olive oil from the MRLs set in olives. A laboratory-scale Abencor system was used for the production of olive oil from olives spiked with the 104 pesticides studied, three different chromatographic methods being used for the analysis of raw olives and the obtained olive oil: (i) gas chromatography-tandem mass spectrometry (GC-MS/MS) for GC-amenable pesticides; (ii) hydrophilic interaction liquid chromatography-tandem mass spectrometry (HILIC-MS/MS) for polar pesticides, and; (iii) reversed-phase liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) for low to medium polarity pesticides...
January 15, 2018: Food Chemistry
Shunji Tamaru, Noriyuki Igura, Mitsuya Shimoda
Flavor release from food matrices depends on the partition of volatile flavor compounds between the food matrix and the vapor phase. Thus, we herein investigated the relationship between released flavor concentrations and three different partition coefficients, namely octanol-water, octanol-air, and water-air, which represented the oil, water, and air phases present in emulsions. Limonene, 2-methylpyrazine, nonanal, benzaldehyde, ethyl benzoate, α-terpineol, benzyl alcohol, and octanoic acid were employed...
January 15, 2018: Food Chemistry
Md Musfiqur Rahman, A M Abd El-Aty, Md Humayun Kabir, Hyung Suk Chung, Han Sol Lee, Fazil Hacımüftüoğlu, Ji Hoon Jeong, Byung-Joon Chang, Ho-Chul Shin, Jae-Han Shim
A simple and effective method was developed for analyzing dinotefuran and its three metabolites (MNG, UF, and DN) in plum using liquid chromatography-tandem mass spectrometry (LC-MS/MS). Due to the polarity and high water miscibility, dinotefuran and some of its metabolites (especially DN) have some limitations to be extracted with acetonitrile and salt following the "QuEChERS" sample preparation methodology. Alternatively, the samples were extracted with methanol, and purified with dispersive-solid phase extraction procedure (d-SPE) using primary secondary amine (PSA) and C18 sorbents after filtration, and mass up...
January 15, 2018: Food Chemistry
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