Sökning: "QSPR"

Visar resultat 1 - 5 av 8 avhandlingar innehållade ordet QSPR.

  1. 1. Chemoinformetics for green chemistry

    Författare :Tao Liu; Tomas Öberg; Ian Nicholls; Bert van Bavel; Linnéuniversitetet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; QSPR; PLS; Chemometrics; Chemoinformatics; Environmental chemistry; Miljökemi; Environmental Chemistry; Miljökemi;

    Sammanfattning : This thesis focuses on the development of quantitative structure-activity relationship (QSPR) models for physicochemical properties, e.g., vapor pressure and partitioning coefficients. Such models can be used to estimate environmental distribution and transformation of the pollutants or to characterize solvents properties. LÄS MER

  3. 2. Comparison of experimentally and theoretically determined oxidation and photochemical transformation rates of some organohalogens to promote prediction of persistence

    Författare :Patricia Moreira Bastos; Åke Bergman; Leif Kronberg; Stockholms universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Oxidation; Persistence; Photolysis; QSPR; BFRs; PBDEs; OH-PBDEs; Chemistry; Kemi; miljökemi; Environmental Chemistry;

    Sammanfattning : The diversity of choices we have to make everyday influence our environment and ourselves in more ways than most of us realise. Anthropogenic substances, such as flame retardants, date back as early as 450 BC when the Egyptians used alum to reduce flammability. LÄS MER

  4. 3. Microextraction for usage in environmental monitoring and modelling of nitroaromatic compounds and haloanisoles

    Författare :Sofie Jönsson; Bert van Bavel; Tomas Öberg; Örebro universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; PCA; PLS; QSPR; SPME; MEPS; nitroaromatic compounds; TCA; TBA; Chemistry; Kemi; Kemi; Chemistry;

    Sammanfattning : Processes in the environment are often complex and the description and prediction of the behaviour of environmental pollutants requires sophisticated methodology including multidimensional technology. Multivariate statistical methods including principal component analysis (PCA) and partial least squares projection to latent structures (PLS) were used to characterise several nitroaromatic compounds according to a large number of chemical and physical properties. LÄS MER

  5. 4. Computational Analysis of Aqueous Drug Solubility – Influence of the Solid State

    Författare :Carola Wassvik; Per Artursson; Anders G Holmén; Valentino J. Stella; Uppsala universitet; []
    Nyckelord :Pharmaceutics; intrinsic solubility; solubility prediction; drug solubility; solid state; melting point; enthalpy of melting; entropy of melting; solvation; free energy of hydration; QSPR; multivariate analysis; PCA; PLS; Galenisk farmaci;

    Sammanfattning : Aqueous solubility is a key parameter influencing the bioavailability of drugs and drug candidates. In this thesis computational models for the prediction of aqueous drug solubility were explored. LÄS MER

  7. 5. Prioritization of phytotoxins according to their threat to water quality

    Författare :Inés Rodríguez Leal; Matthew MacLeod; Ullrika Sahlin; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Natural toxins are pollutants of emerging concern. Despite being ubiquitous in the European environment, thus far little action has been taken to conduct screening-level assessment of their presence in drinking water. LÄS MER