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51.
水中有机物与羟基自由基反应的QSAR分析 总被引:4,自引:0,他引:4
本文利用文献提供的有机物与羟基自由基反应的速率常数,分别分析了羟基自由基与苯甲酸类、酚类、烷烃及其衍生物、以及小分子二元羧酸的反应速率常数与化合物理化参数间的定量关系。 相似文献
52.
卤代芳烃对水生生物急性毒性的定量构效关系研究 总被引:3,自引:0,他引:3
提出表征成键原子生物活性的点价 βi,由 βi 建构新的价连接性指数nH ,并用 0阶指数0 H ,1价指数1H研究了卤代芳烃 (含F、Cl、Br、OH、NH2 、NO2 和烷基等 )对发光菌、呆鲦鱼、斜生栅列藻的急性毒性 ,给出了相关方程。结果表明 ,新方法计算简单 ,应用方便 ,估算结果均优于相应的文献方法 相似文献
53.
Substituted urea compounds are well-known as potent inhibitors of juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta. Docking simulations of 47 derivatives inside JHEH were performed to gain insight into the structural characteristics of these complexes. The obtained orientations show a strong similitude with the observed in the known X-ray crystal structures of human soluble epoxide hydrolase (sEH) complexed with dialkylurea inhibitors. In addition, the predicted inhibitor concentration (IC50) of the above-mentioned compounds as JHEH inhibitors were obtained by a quantitative structure-activity relationship (QSAR) method by using comparative molecular field analysis (CoMFA) applied to aligned dataset. The best models included steric and electrostatic fields and had adequate predictive abilities. In addition, these models were used to predict the activity of an external test set of compounds that was not used for building the model. Furthermore, plots of the CoMFA fields allowed conclusions to be drawn for the choice of suitable inhibitors. 相似文献
54.
Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities 总被引:2,自引:0,他引:2
Ismail Hossain M Samir BB El-Harbawi M Masri AN Abdul Mutalib MI Hefter G Yin CY 《Chemosphere》2011,85(6):990-994
A new mathematical model has been developed that expresses the toxicities (EC50 values) of a wide variety of ionic liquids (ILs) towards the freshwater flea Daphnia magna by means of a quantitative structure-activity relationship (QSAR). The data were analyzed using summed contributions from the cations, their alkyl substituents and anions. The model employed multiple linear regression analysis with polynomial model using the MATLAB software. The model predicted IL toxicities with R2 = 0.974 and standard error of estimate of 0.028. This model affords a practical, cost-effective and convenient alternative to experimental ecotoxicological assessment of many ILs. 相似文献
55.
Patrik L. Andersson Peter Haglund Mats Tysklind 《Environmental science and pollution research international》1997,4(2):75-81
The internal barrier of rotation (Erot) was calculated for all 209 polychlorinated biphenyls (PCBs) by using a semi-empirical
method, viz. the Austin Model 1 (AMI) Hamiltonian. The difference in total energy between a forced planar state and an optimised
twisted structure was defined as Erot. The Erot values were in the range of 8.33 to 483 kj/mol, and were significantly influenced
by the number of chlorine atoms inortho position. An additional structural characteristic of the PCBs influencing Erot ofortho substituted congeners was substitution by chlorine atoms in vicinalmeta positions, which is assumed to prevent outward bending ofortho substituents. This so-called buttressing effect contributed with 4 to 31 kj/mol per added chlorine atom. In conclusion, the
internal barrier of rotation, calculated for all 209 PCBs, provides an important structure dependent physico-chemical parameter
for multivariate modelling of future quantitative structure-activity and structure-property relationships (QSARs/QSPRs). 相似文献
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Genotoxicityofsubstitutednitrobenzenesandthequantitativestructure-activityrelationship¥HuangQingguo;LiuYongbin;WangLiansheng;... 相似文献
60.
取代苯酚对人体外周血淋巴细胞的遗传毒性及定量结构关系 总被引:1,自引:0,他引:1
应用人体外周血淋巴细胞微核试验测定了29种取代苯酚类化合物的遗传毒性(72h-lgMN20),并对此类化合物的遗传毒性大小进行了分析比较,同时构建了遗传毒性与分子结构参数之间的QSAR 模型.结果表明,29种取代苯酚类化合物都显著地导致了微核的产生,具有明显的遗传毒性;遗传毒性大小与取代官能团及官能团位置存在一定的规律;遗传毒性的大小与分子结构参数溶剂连接性指数(X2SOL)、自由基信息参数(ICR)、零阶平均分子连接性指数(X0A)及修正指数(LOP)之间存在良好的结构-活性相关关系,所建模型的相关系数r2= 0.816,可以用于定量评估其它取代苯酚类化合物的遗传毒性. 相似文献