نتایج جستجو برای: Quantitative structure properties relationship

تعداد نتایج: 3001978  

1999
David A. Gallagher

THE PHYSICAL AND chemical properties of a compound are a function of its molecular structure. Structure-property relationships are developed by finding one or more molecular descriptors that explain variations in the physical or chemical properties of a group of congeners/analogs. While some descriptors can be determined experimentally, deriving them from either the two-dimensional (2-D) or thr...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه بیرجند - دانشکده ادبیات و علوم انسانی 1392

in new management approaches, in the organizations with inflexible structure, existing of red tapes and interruptions caused by limitations and also non-compliance with environmental changes, create demotivation among staff. with regard to the influence of job motivational potential and its relationship to the type of organizational structure( enabling and dissuasive), the goal of this research...

Journal: :caspian journal of chemistry 2012
mohammad hossein fatemi afsane heidari hanieh malekzadeh

in this work some quantitative structure activity relationship models were developed for prediction of three bioenvironmental parameters of 28 volatile organic compounds, which are used in assessing the behavior of pollutants in soil. these parameters are; half-life, non dimensional effective degradation rate constant and effective péclet number in two type of soil. the most effective descripto...

Journal: :journal of physical & theoretical chemistry 2015
fatemeh shafiei

it is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. quantitative structure – activity relationship (qsar) studies and quantitative structure –property relationship (qspr) studies are active areas of chemical research that focus on the nature ofthis dependency. topological indices are the numerical value associated with chemical constitution...

پایان نامه :دانشگاه تربیت معلم - تهران - دانشکده علوم 1393

in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...

Journal: :Drug metabolism and disposition: the biological fate of chemicals 2016
Pramod C Nair Ross A McKinnon John O Miners

Correction for the nonspecific binding (NSB) of drugs to liver microsomes is essential for the accurate measurement of the kinetic parameters Km and Ki, and hence in vitro-in vivo extrapolation to predict hepatic clearance and drug-drug interaction potential. Although a number of computational approaches for the estimation of drug microsomal NSB have been published, they generally rely on compo...

Journal: :Journal of chemical information and modeling 2006
Sulev Sild Uko Maran Andre Lomaka Mati Karelson

Grid is an emerging infrastructure for distributed computing that provides secure and scalable mechanisms for discovering and accessing remote software and data resources. Applications built on this infrastructure have great potential for addressing and solving large scale chemical, pharmaceutical, and material science problems. The article describes the concept behind grid computing and will p...

2016
Kristin K. Isaacs Michael-Rock Goldsmith Peter Egeghy Katherine Phillips Raina Brooks Tao Hong John F. Wambaugh

Assessing exposures from the thousands of chemicals in commerce requires quantitative information on the chemical constituents of consumer products. Unfortunately, gaps in available composition data prevent assessment of exposure to chemicals in many products. Here we propose filling these gaps via consideration of chemical functional role. We obtained function information for thousands of chem...

Journal: :Environmental Health Perspectives 1990
C M Auer J V Nabholz K P Baetcke

Section 5 of the Toxic Substances Control Act (TSCA) requires that manufacturers and importers of new chemicals must submit a Premanufacture Notification (PMN) to the U.S. Environmental Protection Agency 90 days before they intend to commence manufacture or import. Certain information such as chemical identity, uses, etc., must be included in the notification. The submission of test data on the...

2006
Sven Ove Hansson Christina Rudén

Due to the large number of chemicals for which toxicological and ecotoxicological information is lacking, priority setting for data acquisition is a major concern in chemicals regulation. In the current European system, two administrative priority-setting criteria are used, namely novelty (i.e., time of market introduction) and production volume. In the proposed Registration, Evaluation, Author...

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