An in silico expert system for the identification of eye irritants

This report describes development of an in silico, expert rule-based method for the classification of chemicals into irritants or non-irritants to eye, as defined by the Draize test. This method was developed to screen data-poor cosmetic ingredient chemicals for eye irritancy potential, which is based upon exclusion rules of five physicochemical properties – molecular weight (MW), hydrophobicity (log P), number of hydrogen bond donors (HBD), number of hydrogen bond acceptors (HBA) and polarizability (Pol). These rules were developed using the ADMET Predictor software and a dataset of 917 eye irritant chemicals. The dataset was divided into 826 (90%) chemicals used for training set and 91 (10%) chemicals used for external validation set (every 10th chemical sorted by molecular weight). The sensitivity of these rules for the training and validation sets was 72.3% and 71.4%, respectively. These rules were also validated for their specificity using an external validation set of 2011 non-irritant chemicals to the eye. The specificity for this validation set was revealed as 77.3%. This method facilitates rapid screening and prioritization of data poor chemicals that are unlikely to be tested for eye irritancy in the Draize test.     

Neomacrophorin I,II, and III,novel drimenyl cyclohexanes with hydroxylated butanoates from Trichoderma sp. 1212-03

Neomacrophorins I (1), II (2), and III (3) were isolated from the culture broth of Trichoderma sp. 1212-03, which was collected at Shirakami Mountainous area in Japan. Structural analyses disclosed that these resemble known macrophorins but possess axial-hydroxy group at C3 as well as different side chains at C7′. These are diastereomeric forms of macrophorins for 5′,6′-epoxide functionality. The NMR analyses suggested their relative configurational relationship between the C1–C15 drimene and C1′–C7′ epoxyquinone moieties. ECD spectral discussions verified them particularly for C5′,C6′-epoxyquinone (1), C5′,C6′-epoxysemiquinone (2 and 3), and 2″,3″-dihydroxybutanoate moiety in 1 and 2. The configuration of C3″-stereocenter of 3 was determined by chiral GC–MS after converting into methyl (S)-3″-hydroxybutanoate by basic of 3 methanolysis. Biological assays disclosed that 1 induces hyphal branching of Cochliobolus miyabeanus as well as cytotoxicity against human colorectal cancer COLO 201.     

New q‐Hermite polynomials: characterization,operators algebra and associated coherent states

This paper addresses a construction of new q‐Hermite polynomials with a full characterization of their main properties and corresponding raising and lowering operator algebra. The three‐term recursive relation as well as the second‐order differential equation obeyed by these new polynomials are explicitly derived. Relevant operator actions, including the eigenvalue problem of the deformed oscillator and the self‐adjointness of the related position and momentum operators, are investigated and analyzed. The associated coherent states are constructed and discussed with an explicit resolution of the induced moment problem. The phase collapse in a q‐deformed boson system is studied.     

Synthesis of Long‐Sought C66 with Exohedral Stabilization

Previously reported fused‐pentagon fullerenes stabilized by exohedral derivatization do not share the same cage with those stabilized by endohedral encapsulation. Herein we report the crystallographic identification of ^#4348C₆₆Cl₁₀, which has the same cage as that of previously reported Sc₂@C₆₆. According to the geometrical data of ^#4348C₆₆Cl₁₀, both strain relief (at the fused pentagons) and local aromaticity (on the remaining sp²‐hybrided carbon framework) contribute to the exohedral stabilization of this long‐sought 66 carbon atom cage.     

Natural Products with Anti‐Bredt and Bridgehead Double Bonds

Well over a hundred years ago, Professor Julius Bredt embarked on a career pursuing and critiquing bridged bicyclic systems that contained ring strain induced by the presence of a bridgehead olefin. These endeavors founded what we now know as Bredt’s rule (Bredtsche Regel). Physical, theoretical, and synthetic organic chemists have intensely studied this premise, pushing the boundaries of such systems to arrive at a better understood physical phenomenon. Mother nature has also seen fit to construct molecules containing bridgehead double bonds that encompass Bredt’s rule. For the first time, this topic is reviewed in a natural product context.     

两类简单多数原则的完全特征

易建新(2005)引入了两类多数投票的社会福利函数,本文用无关备选对象的独立性、匿名性、中立性等公理给出了它们的完全特征.     

液-固色谱流动相体积分数层次结构模型与保留值的关系

用液-固色谱流动相"假定"的体积分数层次结构模型,可得到质点团溶解溶质时的体积分数,进而得到共溶剂中溶质的溶解度、固定相上的溶质吸附量,从而推导出多元流动相组成与溶质保留值的关系.如三元流动相与溶质保留值的关联式为:lnk'=φB3lnk'B3 φB2lnk'B2 φB1lnk'B1 φB1(φB20.5 φB30.5)ln(q)(外Ⅱ) φB30.5φB21.0φB11.5ln(q)(外Ⅰ),经实验数据拟合,本式较其他关联式略胜一筹.     

Quantum fractionalism: The Born rule as a consequence of the complex Pythagorean theorem

Everettian Quantum Mechanics, or the Many Worlds Interpretation, lacks an explanation for quantum probabilities. We show that the values given by the Born rule equal projection factors, describing the contraction of Lebesgue measures in orthogonal projections from the complex line of a quantum state to eigenspaces of an observable. Unit total probability corresponds to a complex Pythagorean theorem: the measure of a subset of the complex line is the sum of the measures of its projections on all eigenspaces.Postulating the existence of a continuum infinity of identical quantum universes, all with the same quasi-classical worlds, we show that projection factors give relative amounts of worlds. These appear as relative frequencies of results in quantum experiments, and play the role of probabilities in decisions and inference. This solves the probability problem of Everett's theory, allowing its preferred basis problem to be solved as well, and may help settle questions about the nature of probability.     

复杂势场量子弹球中疤痕态的量子化条件

量子疤痕是波函数在经典不稳定周期轨道周围反常凝聚的一种量子或波动现象.人们对疤痕态的量子化条件进行了大量研究,对深入理解半经典量子化起到了一定的促进作用.之前大部分研究工作主要集中在硬墙量子弹球上,即给定边界形状的无穷深量子势阱系统.本文研究具有光滑复杂势场的二维量子弹球系统,考察疤痕态的量子化条件及其重复出现的规律,得到了与硬墙弹球不一样的结果,对理解这类现象是一个有益的补充.这些结果将有助于理解具有无规长程杂质分布的二维电子系统的态密度谱和输运行为.     

Study of semileptonic decay of ${\bar{B}}_{s}^{0} \rightarrow \phi {l}^{+}{l}^{-}$ in QCD sum rule

In this work we study the semileptonic decay of ${\bar{B}}_{s}^{0}\to \phi {l}^{+}{l}^{-}$ (l=e, μ, τ) with the QCD sum rule method. We calculate the ${\bar{B}}_{s}^{0}\to \phi $ translation form factors relevant to this semileptonic decay, then the branching ratios of ${\bar{B}}_{s}^{0}\to \phi {l}^{+}{l}^{-}$ (l=e, μ, τ) decays are calculated with the form factors obtained here. Our result for the branching ratio of ${\bar{B}}_{s}^{0}\to \phi {\mu }^{+}{\mu }^{-}$ agree very well with the recent experimental data. For the unmeasured decay modes such as ${\bar{B}}_{s}^{0}\to \phi {e}^{+}{e}^{-}$ and ${\bar{B}}_{s}^{0}\to \phi {\tau }^{+}{\tau }^{-}$, we give theoretical predictions.