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Density Functional Theory method was used to optimize the geometries of 209 PCDE molecules, 209 PBDE molecules and 75 PCDD molecules at the B3LYP/6-31G* level. Using computed structural parameters as theoretical descriptors, the forward stepwise multiple regression technique was adopted to obtain QSPR models of environmental partition properties for these POPs by using GQSARF 2.0 and SPSS12.0 for windows programs. The obtained QSPR models are as follows:(1) QSPR models for predicting subcooled liquid vapor pressure, n-octanol/water partition coefficients lgK_(ow and subcooled liquid water solubilities -lgS_(w,l of PCDEs, of which correlative coefficients (R~2) are 0.988, 0.958 and 0.959 and the root-mean-square-error of estimation are 0.134, 0.116 and 0.327 respectively.(2) QSPR models of lgPL and n-octanol/air partition coefficients lgK_(oa for PBDEs, which both contain three structural parameters. The values of R2 for the two models are both 0.997 while the values of RMSEE are 0.073 and 0.062 respectively.(3) QSPR models of lgKow and–lgS_ for PCDEs, which both have one variable (mean molecular polarizability,α). The values of R~2 for the two models are 0.978 and 0.866 and the values of RMSEE are 0.300 and 0.270 respectively.(4) The molecular structures of 24 substituted naphthaline compounds were optimized using Hartree-Fock and DFT methods at four different levels and the same means was used to obtain four three-parameter (EHOMO, q~+ andα) QSPR models of lgK_. The model at the HF/6-311G** level is the best one of which R2 is 0.9662 and RMSEE is 0.380.(5) QSPR study for environmental partition properties of PCDEs was also performed using position of Cl substitution method in which simple parameters of substitution position were taken as descriptors. The multiple linear regression was performed with GQSARF 2.0 and SSPS 12.0 for windows programs to obtain QSPR models of lgP_L, lgK_ and–lgS_ for PCDEs of which R~2 are 0.991, 0.983 and 0.965 and RMSEE are 0.311, 0.100 and 0.300 respectively.

采用密度泛函理论方法在B3LYP/6-31G*水平上对PCDEs、PBDEs和PCDDs的分子结构进行了全优化计算,以计算得到的量子化学参数作为理论描述符,采用GQSARF 2.0和SPSS 12.0 for windows统计程序进行正向逐步回归分析,建立了这些POPs的环境分配性质的QSPR模型:(1) PCDEs的过冷液体蒸汽压、正辛醇/水分配系数lgK_(ow和水溶解度-lgS_(w,l的QSPR模型,这3个QSPR模型的相关系数(R2)分别为0.988、0.958和0.959,估计的均方根误差分别为0.134、0.116和0.327;(2) PBDEs的lgPL和正辛醇/空气分配系数lgK_(oa的QSPR模型,这两个模型都包含三个分子结构参数,其R~2都为0.997,RSMEE分别为0.073和0.062;(3) PCDDs类化合物的lgK_和-lgS_w的QSPR模型,两个模型都只含一个变量,其R~2分别为0.978和0.866,RSMEE分别为0.300和0.270;(4)采用Hartree-Fock和DFT方法,在4种不同水平上优化计算了24个取代萘系列化合物的分子结构,采用上述同样的方法分别建立了四种水平上的三变量lgK_模型,通过比较得到,在HF/6-311G**水平计算得到的模型最好,R为0.966,RSMEE为0.380;(5)同时,采用氯原子取代位置方法对PCDEs的环境分配性质进行QSPR研究,建立了PCDEs的lgPL、lgK_和-lgS_的QSPR模型,其R~2分别为0.991、0.983和0.965,RSMEE分别为0.110、0.100和0.300。

Four seas have known "taihu four treasure": fish, baixia, coilia nasus fish, crabs

长兴建县始于晋太康三年(公元282年),距今已有1700多年历史。

Methods The pregnant rats mating in the corresponding period were divided into four groups.As for the Nepionic Rats at the body growth characteristic of different days ages,the method of observing the distance and the relative distance of the anus and the vulvas when they were three to four days old was used to discriminate the sex.When they are five to eight days old,the method of observing the papillas was added to discriminate the sex.

将同期交配的孕鼠分为4组,针对乳鼠在不同日龄的身体发育特点,在3~4日龄采用观察其肛门与外阴距离和相对距离的方法、对5~8日龄再附加对乳头观察的方法进行性别鉴别对比实验。

For mid-degree four wreaths plain tooths arriving depth change countenance, fluorine spot tooth etc., for example flush, hair ash, nigrescent time of bleach of four wreaths plain tooths is long, ineffective.

对於中度到深度四环素牙变色、氟斑牙等,比如发红、发灰、发黑的四环素牙漂白时间长,效果不佳。

This invention pertains to compounds of Formula I, their N-oxides and suitable salts wherein A is O or S; G is a 5- or 6-membered heteroaromatic ring or a 5- or 6-membered nonaromatic heterocyclic ring optionally including one or two ring members selected from the group consisting of C, SO or S2, each ring optionally substituted with from one to four R; each J is independently a phenyl ring, a 5- or 6-membered heteroaromatic ring or an aromatic 8-, 9- or 10-membered fused carbobicyclic or heterobicyclic ring system, wherein each ring or ring system is optionally substituted with from one to four R; and R, R, R, R and n are as defined in the disclosure.

本发明涉及式I的化合物、其N-氧化物和适当盐,其中A是O或S;G是任选地包含一个或两个独立选自C、SO或S 2 的环成员的5-或6-员杂芳环或5-或6-员非芳族杂环,各环任选地被1-4个R 2 取代;各J独立地是苯环,5-或6-员杂芳环或芳族8-,9-或10-员稠合的碳二环或杂二环系,其中各环或环系任选地被1-4个R 3 取代;R 1 ,R 2 ,R 3 ,R 4 和n如说明书中定义。

We calculate the nonexchangeabilitymeasures of Copula CU and CL, the bounds of Copulas when we possess the valuesof some points, construct four Copulas with maximum nonexchangeability, reveal thestructure feature and property of the four Copulas, and give the calculating formula ofnonexchangeability for the LP distance.

给出了在一般的LP距离下不可交换性度量的计算公式。

The results indicated that the extraction rate of mineral from pollen in 70℃ water was the highest. the extraction rates of four mineral: Fe, Zn, Cu and Mn were 6. 931%, 52. 786%, 44. 443% and 46. 549% respectively. Second speciation presented in the form of exchangeable and nonexchangeable speciations, organic and inorganic speciations at the same time. The contents of both Fe and Mn in nonexchangeable speciation were more than 50%, most contents of Fe、 Zn、Cu、Mn were inorganic speciation. Among the four elements, the content of protein binding speciation of Fe was the highest: 47. 305%. The average mineral contents of soluble carbohydrate and grease binding speciation were less than protein binding speciation.

结果表明:70℃水浸泡花粉,矿物质浸出率最高,Fe、Zn、Cu、Mn四种元素总提取率分别为6.93l%、52.786%、44.443%和46.549%;次级形态以稳定态与不稳定态、有机态与无机态等多种形态共存,其中Fe、Mn元素不稳定态含量均大于50%,Cu、Zn、Mn、Fe元素大部分以无机态形式存在;四元素中Fe元素蛋白质结合态最高,达47.305%,可溶性糖类结合态及脂肪结合态平均含量比蛋白质结合态平均含量少。

All kinds of these study results, including analyzing the nucleotide composition, the amino acid composition, the nucleotide diversity, the synonymous and the nonsynonymous, the transition and the transvertion, the frequencies of the codon used, the construction (including four stems and four loops) of tRNAleu,the phylogeny,suggest that great distinctness present among the genera and small difference even none among species.

在各种分析中(包括核苷酸基本组成分析;氨基酸基本组成分析;核苷酸多样性分析;非同义替代和同义替代分析;密码子使用频率分析;转换与颠换分析;tRNAleu基因的四臂四环二级结构分析;&翻译启始&和&翻译终止&在进化过程中的变化;系统发育分析),属间的差异相当明显,而种间差异很小甚至是没有任何不同之处。

The results showed that ACP positive reactions were mainly deposited in lysosome, nucellar cell, cellular endomembrane, mitochondriurn, and endoplasmic reticulum in four tissues of the healthy shrimp. Furthermore, ACP activity was located in microvilli, and around partly lipid droplet in liver. AKP positive reactions were mainly deposited in cell membrane, nucellar cell, lysosome. endoplasmic reticulum and cellular endomembrane in four tissues.

结果显示,在健康的对虾体内,ACP依次出现在各组织中的溶酶体、细胞核、细胞内膜、线粒体、内质网以及肝脏组织中的部分脂滴周围及微绒毛中AKP依次出现在各组织中的细胞膜、细胞核、溶酶体、内质网以及肝脏组织中的脂滴周围及微绒毛中。

First, there was a very interesting opusculum performed by four staffs coming from the FLA. They performed the wonderful dribs and drabs about the three times to beat the bones of the dead extract in one of the four most famous long fictions that "The Journey to the West" in China's history.

首先,四个外语协会的员工表演了西游记里面的&三打白骨精&这个精彩片断,西游记是中国四大名著之一。

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推荐网络例句

I am accused of being overreligious," she said in her quiet, frank manner,"but that does not prevent me thinking the children very cruel who obstinately commit such suicide.""

客人们在卡罗利娜·埃凯家里,举止就文雅一些,因为卡罗利娜的母亲治家很严厉。

Designed by French fashion house Herm è s, this elegant uniform was manufactured in our home, Hong Kong, and was the first without a hat.

由著名品牌 Herm è s 设计,这件高贵的制服是香港本土制造,是我们第一套不配帽子的制服。

Do not 'inflate' your achievements and/or qualifications or skills .

不要 '夸大' 你的业绩或成果,条件或者技能。