Log in

Relevant bibliographies by topics / Quantitative structure property relationship (QSPR) / Dissertations / Theses

To see the other types of publications on this topic, follow the link: Quantitative structure property relationship (QSPR).

Dissertations / Theses on the topic 'Quantitative structure property relationship (QSPR)'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 22 dissertations / theses for your research on the topic 'Quantitative structure property relationship (QSPR).'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse dissertations / theses on a wide variety of disciplines and organise your bibliography correctly.

1

Peng, Xiaoling. "Methods of variable selection and their applications in quantitative structure-property relationship (QSPR)." HKBU Institutional Repository, 2005. http://repository.hkbu.edu.hk/etd_ra/594.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Cypcar, Christopher Charles. "Investigation of structure-property relationships of nylon 6-co-7 and linear alkyl model amide compounds and molecular modeling quantitative structure-property relationship (QSPR) for glass temperature predictions." Aix-Marseille 3, 1997. http://www.theses.fr/1997AIX30035.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Santos, Victor Hugo Jacks Mendes dos. "Uma perspectiva da modelagem QSPR para triagem/desenho de catalisadores para a s?ntese de carbonatos oleoqu?micos." Pontif?cia Universidade Cat?lica do Rio Grande do Sul, 2018. http://tede2.pucrs.br/tede2/handle/tede/8260.

Full text

Abstract:

Submitted by PPG Engenharia e Tecnologia de Materiais (engenharia.pg.materiais@pucrs.br) on 2018-08-27T20:28:46Z No. of bitstreams: 1 Uma perspectiva da modelagem QSPR para triagem-desenho de catalisadores para a s?ntese de carbona.pdf: 5038129 bytes, checksum: cd9bae4ba9eacd711c360bc304996732 (MD5)<br>Approved for entry into archive by Sheila Dias (sheila.dias@pucrs.br) on 2018-08-28T12:42:24Z (GMT) No. of bitstreams: 1 Uma perspectiva da modelagem QSPR para triagem-desenho de catalisadores para a s?ntese de carbona.pdf: 5038129 bytes, checksum: cd9bae4ba9eacd711c360bc304996732 (MD5)<br>Made

APA, Harvard, Vancouver, ISO, and other styles

4

Wang, Fang. "Chlorine Contribution to Quantitative Structure and Activity Relationship Models of Disinfection By-Products' Quantum Chemical Descriptors and Toxicities." FIU Digital Commons, 2009. http://digitalcommons.fiu.edu/etd/174.

Full text

Abstract:

Quantitative Structure-Activity Relationship (QSAR) has been applied extensively in predicting toxicity of Disinfection By-Products (DBPs) in drinking water. Among many toxicological properties, acute and chronic toxicities of DBPs have been widely used in health risk assessment of DBPs. These toxicities are correlated with molecular properties, which are usually correlated with molecular descriptors. The primary goals of this thesis are: 1) to investigate the effects of molecular descriptors (e.g., chlorine number) on molecular properties such as energy of the lowest unoccupied molecular orbi

APA, Harvard, Vancouver, ISO, and other styles

5

Gaudin, Théophile. "Développement de modèles QSPR pour la prédiction et la compréhension des propriétés amphiphiles des tensioactifs dérivés de sucre." Thesis, Compiègne, 2016. http://www.theses.fr/2016COMP2318/document.

Full text

Abstract:

Les tensioactifs dérivés de sucres représentent la principale famille de tensioactifs bio-sourcés et constituent de bons candidats pour substituer les tensioactifs dérivés du pétrole puisqu'ils sont issus de ressources renouvelables et peuvent être autant, voire plus performants dans diverses applications, comme la formulation (détergents, cosmétiques,…), la récupération assistée du pétrole ou des minéraux, etc. Différentes propriétés amphiphiles permettent de caractériser la performance des tensioactifs dans de telles applications, comme la concentration micellaire critique, la tension de sur

APA, Harvard, Vancouver, ISO, and other styles

6

Jover, Modrego Jesús. "Aplicació de la metodologia QSPR al càlcul de propietats de compostos inorgànics i de sistemes multicomponents." Doctoral thesis, Universitat de Barcelona, 2008. http://hdl.handle.net/10803/665934.

Full text

Abstract:

En esta tesis se ha utilizado la metodología QSPR para calcular las propiedades de diferentes compuestos y sistemas complejos que no habían estudiados anteriormente. En concreto, se han establecido modelos que permiten el cálculo de la viscosidad y la tensión superficial, en estado líquido, y la entalpía de formación en fase gas para conjuntos de compuestos organometálicos de fórmula general MRnXm, en la que M puede ser un metal, semimetal o no metal de los grupos 12 al 16 de la tabla periódica; los grupos R corresponden a sustituyentes orgánicos alquílicos, arílicos, etc.; y los ligandos term

APA, Harvard, Vancouver, ISO, and other styles

7

Martínez, Brito Izacar Jesús. "Quantitative structure fate relationships for multimedia environmental analysis." Doctoral thesis, Universitat Rovira i Virgili, 2010. http://hdl.handle.net/10803/8590.

Full text

Abstract:

Key physicochemical properties for a wide spectrum of chemical pollutants are unknown. This thesis analyses the prospect of assessing the environmental distribution of chemicals directly from supervised learning algorithms using molecular descriptors, rather than from multimedia environmental models (MEMs) using several physicochemical properties estimated from QSARs. Dimensionless compartmental mass ratios of 468 validation chemicals were compared, in logarithmic units, between: a) SimpleBox 3, a Level III MEM, propagating random property values within statistical distributions of widely reco

APA, Harvard, Vancouver, ISO, and other styles

8

Ruark, Christopher Daniel. "The Guinea Pig Model For Organophosphate Toxicology and Therapeutic Development." Wright State University / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=wright1432890247.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Wanchana, Suchada. "Quantitative structure/property relationship modeling of pharmacokinetic properties using genetic algorithm-combined partial least squares method." 京都大学 (Kyoto University), 2003. http://hdl.handle.net/2433/148610.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Mlynarczyk, Paul John. "The nature and determination of the dynamic glass transition temperature in polymeric liquids." Kansas State University, 2014. http://hdl.handle.net/2097/17782.

Full text

Abstract:

Master of Science<br>Department of Chemical Engineering<br>Jennifer L. Anthony<br>A polymer has drastically different physical properties above versus below some characteristic temperature. For this reason, the precise identification of this glass transition temperature, T[subscript]g, is critical in evaluating product feasibility for a given application. The objective of this report is to review the behavior of polymers near their T[subscript]g and assess the capability of predicting T[subscript]g using theoretical and empirical models. It was determined that all polymers begin to undergo st

APA, Harvard, Vancouver, ISO, and other styles

11

Bendjama, Zoubida. "Extraction d'acétate d'éthyle de solutions aqueuses par pervaporation à travers des membranes en polydimethylsiloxane comportant divers degrés de réticulation." Vandoeuvre-les-Nancy, INPL, 1993. http://www.theses.fr/1993INPL030N.

Full text

Abstract:

Parmi les domaines d'investigation concernant la pervaporation, nous avons choisi d'étudier l'extraction de substances organiques volatiles de milieux aqueux à travers un matériau polymère: le polydimethylsiloxane (PDMS). Le transfert pervaporatif d'un composé-type, l'acétate d'éthyle, a été modélisé. Le modèle établi permet la caractérisation des systèmes considérés à partir d'une seule opération de pervaporation. L'élaboration d'élastomères (PDMS), et la détermination de leurs propriétés physiques et mécaniques, nous ont permis de montrer que la dureté, le module d'élasticité, la température

APA, Harvard, Vancouver, ISO, and other styles

12

Nasseri, Seyed Ali. "Development of Surrogates for Aviation Jet Fuels." Thesis, 2013. http://hdl.handle.net/1807/43267.

Full text

Abstract:

Surrogate fuels are mixtures of pure hydrocarbons that mimic specific properties of a real fuel. The use of a small number of pure compounds in their formulation ensures that chemical composition is well controlled, helping increase reproducibility of experiments and reduce the computational cost associated with numerical modeling. In this work, surrogate mixtures were developed for Jet A fuel based on correlations between fuel properties (cetane number, smoke point, threshold sooting index (TSI), density, viscosity, boiling point and freezing point) and the nuclear magnetic resonance (NMR) sp

APA, Harvard, Vancouver, ISO, and other styles

13

Jin, Xiaohui. "Quantitative Structure-Property Relationships Modeling of Rate Constants of Selected Micropollutants in Drinking Water Treatment Using Ozonation and UV/H2O2." Thesis, 2012. http://hdl.handle.net/10012/6776.

Full text

Abstract:

Concern over the occurrence of micropollutants in drinking water and their health effects is increasing. Therefore, there is a growing interest in understanding micropollutant removal during drinking water treatment. Ozonation and advanced oxidation processes (AOPs) have been found to be effective in the degradation of many micropollutants. Ozonation involves reactions with both molecular ozone (direct pathway) and hydroxyl radicals (indirect pathway), while hydroxyl radicals are the main oxidants in advanced oxidation processes. Reaction rate constants of micropollutants with molecular ozone

APA, Harvard, Vancouver, ISO, and other styles

14

Teixeira, Ana Isabel Lino 1986. "Machine learning methods for quantitative structure-property relationship modeling." Doctoral thesis, 2014. http://hdl.handle.net/10451/17614.

Full text

Abstract:

Tese de doutoramento, Informática (Bioinformática), Universidade de Lisboa, Faculdade de Ciências, 2014<br>Due to the high rate of new compounds discovered each day and the morosity/cost of experimental measurements there will always be a significant gap between the number of known chemical compounds and the amount of chemical compounds for which experimental properties are available. This research work is motivated by the fact that the development of new methods for predicting properties and organize huge collections of molecules to reveal certain chemical categories/patterns and select diver

APA, Harvard, Vancouver, ISO, and other styles

15

Tsai, Yi-Chen, and 蔡宜珍. "Prediction of Flash Points Using Quantitative Structure Property Relationship Approach." Thesis, 2011. http://ndltd.ncl.edu.tw/handle/93996806301460900631.

Full text

Abstract:

碩士<br>中國醫藥大學<br>職業安全與衛生學系碩士班<br>99<br>Flash point (FP) is the primary property to classify flammable liquids for the purpose of assessing their fire and explosion hazards. Because of the advancement of technology in discovery or synthesis of new compounds, there is often a significant gap between the demand for such data and their availability. In this regard a reliable theoretical method to estimate the FP is indispensable. Although many works of predicting FP have been reported in literature, most methods require other physical properties to predict FP. However, the Quantitative Structure Ac

APA, Harvard, Vancouver, ISO, and other styles

16

Yang, Chun-Jen, and 楊鈞仁. "Construction of Quantitative Structure Permeability Relationship (QSPR) with Skin Permeability Normalized to Biological Parameters of Individual Skin." Thesis, 2007. http://ndltd.ncl.edu.tw/handle/13595587187934204799.

Full text

Abstract:

碩士<br>臺北醫學大學<br>藥學研究所<br>95<br>Skin permeability is used as a key parameter for describing the percutaneous transport of solutes, and as such, it is essential for designing and evaluating the efficacy of drug delivery system through the skin. Historically, quantitative structure-permeability relationships (QSPR) have been constructed between the average permeability coefficient (kp) of solutes through the skin and their molecular weight (MW) and octanol water partition coefficient, Ko/w. However, it was recognized that QSPR model evaluation should take into consideration of the possible impact

APA, Harvard, Vancouver, ISO, and other styles

17

Neely, Brian J. "Aqueous hydrocarbon systems experimental measurements and quantitative structure-property relationship modeling /." 2007. http://digital.library.okstate.edu/etd/umi-okstate-2312.pdf.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Tsai, Fang-Yi, and 蔡芳宜. "Prediction of Auto-ignition Temperature Using Quantitative Structure Property Relationship Approach." Thesis, 2013. http://ndltd.ncl.edu.tw/handle/81092708745968223641.

Full text

Abstract:

碩士<br>中國醫藥大學<br>職業安全與衛生學系碩士班<br>101<br>Auto-ignition temperature is an indispensable feature as a basis in combustion in many risk hazard assessment, and is applied the explosion-proof electrical rating. Auto-ignition temperature experimental tests will be based on the test results are often non-uniform nature of the environment and other factors, and experiment the high cost of time-consuming and expensive, so the lack of data and the reliability of the auto-ignition temperature is not high in the case. Therefore, establishment of an ignition temperature prediction model can be used to assess

APA, Harvard, Vancouver, ISO, and other styles

19

Lai, Chao-pei, and 賴昭蓓. "The flammable Limits Model for Organic Compounds Using Quantitative Structure Property Relationship Approach." Thesis, 2015. http://ndltd.ncl.edu.tw/handle/62797711020512157966.

Full text

Abstract:

碩士<br>國立高雄第一科技大學<br>環境與安全衛生工程研究所<br>103<br>Flammable Limits(FL) is an important index for assessing the fire and explosion hazards of vapor of flammable liquid or flammable gas.The European Union’s legislation REACH requires assessment flammability characteristics of all chemicals that are produced in or imported into EU.Because complete evaluation of these properties by experimental tests is dangerous and time-consuming,the prediction of FL is an important study.REACH encourages the use of cost-effective methods like QSAR approach ,so we use QSAR approach to built models to predict the Up Fla

APA, Harvard, Vancouver, ISO, and other styles

20

Lin, Hsin-Hua, and 林欣樺. "The Flash Point Prediction Model for Organic Compounds Using Quantitative Structure Property Relationship Approach." Thesis, 2014. http://ndltd.ncl.edu.tw/handle/85199786319479513520.

Full text

Abstract:

碩士<br>國立高雄第一科技大學<br>環境與安全衛生工程研究所<br>102<br>Flash point(FP) is the major index for categorizing the fire hazards of liquid compounds, and it is also one of the important characteristics used for assessing the fire and explosion hazards of a compound. However, due to limitations on experiments, the FP of compounds requires a certain amounts of sample, thus while the sample is of high-priced or is of toxic, there are substantial difficulties for conducting such experiments. Therefore, the prediction of flash points is an important safety subject. In this study, Using the quantitative structure pr

APA, Harvard, Vancouver, ISO, and other styles

21

HUANG, PEI-YU, та 黃珮瑜. "The Study of β-agonists Derivatives Separation on Gas Chromatography Capillary Column Based on Quantitative Structure Property Relationship Model". Thesis, 2018. http://ndltd.ncl.edu.tw/handle/z32cs5.

Full text

Abstract:

碩士<br>國立高雄師範大學<br>化學系<br>106<br>β-agonists is a octopamine derivative, and has been widely used in the treatment of asthma, as well as in increasing the leanness in meat. It causes harm both directly and indirectly to human bodies and the environment, and is listed as a restricted drug that is routinely monitored. However, due to the different regulations across different countries, the import and export of products that contain lean meat agents is controversial. Therefore, the usage of lean meat agents is widely concerned. In this study, we looked into the biochemical properties of the s

APA, Harvard, Vancouver, ISO, and other styles

22

Peyret, Thomas. "Développement de modèles prédictifs de la toxicocinétique de substances organiques." Thèse, 2013. http://hdl.handle.net/1866/9231.

Full text

Abstract:

Les modèles pharmacocinétiques à base physiologique (PBPK) permettent de simuler la dose interne de substances chimiques sur la base de paramètres spécifiques à l’espèce et à la substance. Les modèles de relation quantitative structure-propriété (QSPR) existants permettent d’estimer les paramètres spécifiques au produit (coefficients de partage (PC) et constantes de métabolisme) mais leur domaine d’application est limité par leur manque de considération de la variabilité de leurs paramètres d’entrée ainsi que par leur domaine d’application restreint (c. à d., substances contenant CH3, CH2, CH,

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!