The reformulation of pressurized metered dose inhalers (MDIs) with hydrofluoroalkanes (HFAs) from chlorofluorocarbons (CFCs) has given rise to many solubility challenges. Compounds and excipients previously used in CFCs were observed to have significantly different solubility values in HFA-134a. In this investigation, the solubility values of solid organic solutes were determined in pure HFA-134a and HFA-134a with cosolvent (0 - 20% w/w ethanol). The solubilities of solid solutes in HFA-134a were also compared with those in 2H,3H-decafluoropentane (DFP) in order to assess the suitability of DFP as a liquid model propellant. The experimental set of solutes display diverse physico-chemical properties and yielded solubility values that ranged over four orders of magnitude. The experimental solubilities were compared to calculated values obtained from ideal solubility and regular solution theory models. While the theoretical models did not offer absolute solubility estimations, a clear correlation with the ideal solubility (melting point) was noted. Further consideration utilizing multiple linear regression models afforded correlations based on molecular properties. Regression models, containing melting point and logP (or molar volume) resulted in promising correlations in both pure HFA-134a and HFA-134a/cosolvent systems where the average absolute errors ranged from 0.49 to 0.82 log units, (average factor errors of 3.09 and 6.61, respectively). In general, a linear relationship was observed between log mole fraction solubility in HFA-134a and fraction ethanol. The effect on solubilization ranged from 1.3 to 99.4 times when 20% w/w ethanol was introduced, relative to pure HFA-134a. DFP appears to be a promising liquid model for pure HFA-134a for pre-formulation calculations. A two parameter equation were found to be significant in pure HFA-134a where the average absolute error (AAE) value was 0.61 log units (average factor errors of 4.07).

Lecithin:cholesterol acyltransferase (LCAT) was isolated from hog plasma and basic physicochemical properties and functionally important regions were investigated. Approximately one milligram of the enzyme was purified to apparent homogeneity with approximately a 20,000-fold increase in specific activity. In the plasma, hog LCAT was found to associate with high-density lipoproteins (HDL) probably through hydrophobic interactions with apolipoprotein A-I. HDL was the preferred lipoprotein substrate of the enzyme as its macromolecular substrate. The enzyme was found to contain 4 free sulfhydryl groups; at least one of these appeared to be essential for catalytic activity. The enzyme had a tendency to aggregate at high concentrations. More than half of the tryptophan and none of the tyrosine residues of the enzyme were shown to be exposed to the aqueous environment based on fluorescence and absorbance studies, respectively.

Doctor of Philosophy / Department of Grain Science and Industry / Sajid Alavi / The feasibility of using a wheat flour mill to refine corn, sorghum and cowpea was studied. Milling of white sorghum grain resulted in decrease in fiber content from 1.89% to 0.38% and 0.45% in raw, finely milled and coarsely milled sorghum respectively. Similarly, there was a reduction in fat (3.17% to 1.75% and 0.51%) content from raw to fine and coarse milled fractions. Starch content increased from 61.85% in raw to 69.80% in fine and 72.30% in coarse fractions. Protein content was almost unchanged at about 7.40% in all the fractions. In de-hulling and milling of cowpeas, starch and protein content increased whereas fiber, fat and ash content decreased. There was a significant difference in expansion characteristics between whole and decorticated binary blends on account of different levels of inherent starch content. Sorghum cowpea (SC) blends had the highest specific mechanical energy (SME) range (285.74 – 361.52 kJ/kg), followed by corn soy (CS) (138.73 – 370.99 kJ/kg) and the least SME was found in sorghum soy (SS) blends (66.56 – 332.93 kJ/kg). SME was found to be positively correlated to starch content in the blends. SC blends had the most stable process followed by SSB and CSB in that order. The milling of expanded extrudates was found to be dependent on bulk density and low bulk density extrudates had bigger particle size and vice-versa. The water absorption index (WAI) for SC was 4.17 g/g to 5.97 g/g, SS ranged from 2.85 g/g to 5.91 g/g and CS ranged from 2.63 g/g to 5.40 g/g. Starch gelatinization ranged from 85.42 – 98.83% for SC, 90.70 – 96.27% for SS, and 72.57 – 95.49% for CS. The starch digestibility increased after extrusion and cooking but there was no significant change in protein digestibility. There was a significant reduction in anti-nutritional factors – phytic acid (26.06 – 44.03%), tannins (18.69 – 26.67%) and trypsin inhibitor (16.55 – 50.85%) after extrusion. Thus, the study showed that high protein blends with superior nutrition density needed for preparation of FBFs could be produced by using existing/traditional milling capabilities and extrusion process.

O amido é um polissacarídeo distribuído em diversas espécies vegetais como reserva de energia, fornecendo de 80% a 90% das calorias consumidas pelo homem. Dentre as espécies de fontes de amido, está a araruta, uma planta herbácea comum nas florestas tropicais brasileiras que tem sua importância relacionada ao rendimento e as características do seu amido. Como ingrediente principal, o amido confere estrutura, textura, consistência e atratividade a uma série de alimentos. No entanto, algumas propriedades do amido nativo não são de interesse para a indústria alimentícia. A irradiação gama é um tratamento físico em que o amido é exposto a uma dose de radiação controlada, modificando as macromoléculas e alterando suas propriedades. O presente trabalho teve como objetivo estudar o amido de araruta tratado com radiação ionizante em fonte de cobalto-60 Gammacell 220, com doses de 5 kGy, 10 kGy e 15 kGy, a uma taxa de 1 kGyh-1, e compará-las com a amostra controle. Para tanto, as amostras foram submetidas à difração de raios-X, espectroscopia de infravermelho por transformada de Fourier, ensaio de textura, análise instrumental de cor, análise térmica (TG e DSC) e análise de imagem. Após os ensaios, constatou-se que a radiação não alterou o espectro de FTIR e a termogravimetria. Apesar de ter afetado o tamanho do grânulo, a radiação não o danificou. A difração de raios-X e a análise térmica evidenciaram uma degradação da parte amorfa do grânulo (cristalinidade e entalpia aumentaram) após a irradiação. No estudo das propriedades de pasta, por ensaio viscográfico no Rapid Visco Analyser, houve uma queda da viscosidade com o aumento da dose de radiação e os hidrogéis se mostraram mais duros e mais claros. / Starch is a polysaccharide distributed in several plant species as a reserve of energy, providing 80-90% of the calories consumed by man. Among the species of starch sources is arrowroot, a tropical herb plant, probably native to South American rainforest habitats, which has its importance related to the yield and characteristics of its starch. As a major ingredient, starch confers structure, texture, consistency and attractiveness to a number of food products. However, some properties of native are of no interest to the food industry. Gamma irradiation is a physical treatment in which the starch is exposed to a dose of controlled radiation, modifying its macromolecules and altering its properties. The objective of the present work was to study the arrowroot starch treated with ionizing radiation in a cobalt- 60 Gammacell 220 source at doses of 5 kGy, 10 kGy and 15 kGy, at a rate of 1 kGyh-1, and to compare with the control sample. To do so, the samples were submitted to X-ray diffraction, Fourier transform infrared spectroscopy, texture testing, color instrumental analysis, thermal analysis (TG and DSC) and image analysis. After the tests, it was found that the radiation did not alter the FTIR spectrum and thermogravimetry. Although it affected the granule size, the radiation did not damage it. X-ray diffraction and thermal analysis showed a degradation of the amorphous part of the granule (crystallinity and enthalpy increased) after irradiation. In the study of pasting properties in a Rapid Visco Analyser, there was a decrease in viscosity with increasing radiation dose and the hydrogels appeared to be harder and lighter.

Thesis (MTech (Chemistry))--Cape Peninsula University of Technology, 2015. / Immunosensors are analytical devices comprising antibody (Ab) molecules intimately integrated with electronic physicochemical transducers. Abs are responsible for specific recognition of an analyte so called antigen (Ag) while transducers are responsible for the conversion of chemical changes brought about by Ab-Ag interactions into measurable and processable signal. Amongst the many analytical tools, immunosensors have shown outstanding performance in applications in fields such as clinical diagnostics, agricultural purposes and environmental monitoring. They have come in place of the many conventional analytical methods which showed a number of disadvantages; high cost and longer time of operation, and requirement of highly knowledgeable personnel. On the other hand, immunosensors have shown potential to overcome these constraints. Their advantages include possibilities of portability, miniaturization, and simplified procedures. Of the possible fields of immunosensor applications, this study focussed on the environmental aspect. The safety of the environment is good for the well-being even though there are still some environmental threats that exist. Polychlorinated biphenyls (PCBs) have reportedly been found to be some of the potential substances to pose such threats due to their toxic and persistent behaviour. In this study, we have developed an electrochemical immunosensor as an analytical tool for the analysis and monitoring of PCBs. The development was based on the use of silver nanoparticles-doped polyaniline (PANI/Ag NPs) for modification of an electrode as a process for fabrication of the transducer. The PANI/Ag NPs composite was deposited on the glassy carbon (GC) and platinum (Pt) electrodes by oxidative electropolymerization of aniline in the presence of Ag NPs in 1 M HCl using cyclic voltammetry (CV) by ramping the potential from -0.1 to 1.4 V at 50 mV/s. The composite was then characterized and evaluated as a potential material for electrochemical transduction. Evaluation was on electroactivity, which is the main property of interest for materials used in the fabrication of electrochemical devices. The PANI composites were characterized using spectroscopic (FTIR), microscopic (TEM) and electrochemical CV techniques. Results confirmed the formation of PANI in its emeraldine form and the presence of Ag NPs. Characteristic functional groups and peaks of PANI were observed in FTIR and CV respectively. TEM micrograms showed one dimensional nanofibric tubes and crystalline-like structure of the composite. The incorporation of Ag NPs was indicated by the transition from the amorphous (PANI) to crystalline (PANI/Ag NPs) structure accompanied by increase in size as well as smoothness of the tubes. EDS-TEM counts increase of the chlorine (Cl) peaks is due to the closeness of these peaks to those of Ag, thus confirming incorporation of Ag NPs.

Foram avaliadas algumas propriedades físico-químicas, como o pH, liberação de íons cálcio, tempo de presa, solubilidade e radiopacidade de 3 cimentos a base do agregado de trióxido mineral, clínquer do cimento Portland e um epóxico experimental. Foram avaliados os cimentos MTA Angelus branco, MTA Bio, cimentos experimentais, MTA fotopolimerizável e Sealepox RP e o Clínquer de cimento Portland acrescido de 20% de óxido de bismuto e 5% de sulfato de cálcio. Para as avaliações do pH e da liberação de íons cálcio foram utilizados tubos de polietileno com 1,0 mm de diâmetro interno e 10,0 mm de comprimento, com apenas uma das extremidades aberta. Esses tubos foram preenchidos com os cimentos e imediatamente imersos em tubos de ensaio contendo 10 mL de água deionizada, onde permaneceram durante todo o período experimental. Realizaram-se avaliações nos períodos de 3, 24, 72 e 168 horas, sempre se renovando a água deionizada ao final de cada período. Os ensaios de tempo de presa, solubilidade e radiopacidade, foram realizados conforme a norma #57 da ADA. Em relação ao tempo de presa, também foi utilizada a agulha de Gilmore de 453,6 g, para a presa final, conforme recomenda a norma #C266-03 da ASTM. Os resultados demonstraram que todos os cimentos apresentaram pH alcalino e liberaram íons cálcio em todos os períodos, com tendência de redução nos períodos finais. Quanto aos tempos de presa, os cimentos MTA Angelus branco e o cimento experimental MTA Bio apresentaram os menores tempos. Já o Clínquer apresentou valores intermediários, e o Sealepox RP, apresentou os tempos mais longos. O cimento MTA fotopolimerizável, por suas características próprias, não foi submetido a esse teste. Em relação ao ensaio de solubilidade, o cimento que mais se aproximou das recomendações da ADA, foi o Sealepox RP, com valores próximos a 1%, enquanto que os cimentos MTA Angelus branco, MTA Bio e o Clínquer acrescido ao radiopacificador e sulfato de cálcio apresentaram valores maiores. O MTA fotopolimerizável apresentou valores menores. Em relação à radiopacidade, a maioria dos cimentos estudados apresentou valores superiores à da dentina, com resultados semelhantes entre si, com exceção do MTA fotopolimerizável, que apresentou valor próximo ao da dentina. / Some properties had been evaluated physicochemical, such as pH, release of calcium ions, setting time, solubility and radiopacity of 3 retrograde filling the base of the aggregate of mineral trioxide, to clínquer of the Portland cement and an experimental epoxy sealer. Experimental cements MTA white Angelus, MTA Bio, light-curing MTA and Sealepox RP and the Clínquer of cement Portland increased of 20% of bismuth oxide and 5% of calcium sulphate had been evaluated. For the evaluations of pH and the release of calcium ions had been used polyethylene pipes with 1,0 mm of internal diameter and 10,0 mm of length, with only one of the extremities open. These pipes had been filled with cements and immediately immersed in pipes of 10 assay I contend mL of distilled water, where they had remained all during the experimental period. Evaluations in the periods of 3, 24, 72 and 168 hours, always if renewing the distilled water to the end of each period. The assays of setting time, solubility and radiopacity, had been carried through in agreement the norm #57 of the ADA. In relation to the setting time, also g was used the needle of Gilmore of 453,6, for the final canine tooth, as it recommends to the norm #C266-03 of the ASTM. The results had demonstrated that all the cements had presented pH alkaline and had liberated calcium ions in all the periods, with trend of reduction in the final periods. How much to the setting time, cements MTA white Angelus and experimental cement MTA Bio had presented the lesser times. Already the Clínquer presented intermediate values, and Sealepox RP, presented the times longest. Light-curing cement MTA, by its proper characteristics, was not submitted to this test. In relation to the solubility assay, the cement that more was come close to the recommendations of the ADA, was Sealepox RP, with next values 1%, whereas cements MTA white Angelus, MTA Bio and the Clínquer increased to the bismuth oxide and calcium sulphate had presented bigger values. The light-curing MTA presented less resulted . In relation to the radiopacity, the majority of studied cements presented more values to the one of the dentine, with similar results between itself, exception of the light-curing MTA, that presented value next to the one to the dentine.

This study is to evaluate the effect of curing and casting methods on the physicochemical properties of polymeric coating systems. Aqueous-dispersion-based and organic-solvent-based Kollicoat® SR30D (poly(vinyl acetate)) and Kollicoat® MAE100P (poly(methacrylic acid-ethyl acrylate)) free films or film-coated pellets were used to evaluate the physicochemical properties resulting from different solvents and different curing treatments. Diffusion coefficients of water in organic-solvent-based films were lower than those in aqueous-dispersion-based films. Increases in curing temperature and curing time decreased the diffusion coefficient. Regardless of preparation method, the tensile strengths of films increased with an increase in curing temperature and curing time. Changes in elongation percentage of the films were dependent on the polymer and curing. The tensile strengths of aqueous-dispersion-based SR30D films are lower compared to those of organic-solvent-based SR30D films. However, the “core-shell” structure is preserved in the aqueous-dispersion-based MAE100P film and formed a rigid frame, which greatly increased the mechanical properties of the films. Therefore, the tensile strength of aqueous-dispersion-based MAE100P films is greater than in the case of organic-solvent-based films. In swelling studies, water uptake and weight loss for all of the films increased with an increase in incubation time. The water uptake and weight loss of SR30D films cast from water were higher than those of organic-solvent-based films. However, contradictory results were observed for MAE100P films due to the core-shell structure in the aqueous-dispersion-based MAE100P films. An increase in curing time and temperature increased the Tg of SR30D films. Curing treatments led to a second glass transition temperature for MAE100P films, which may result from microphase separation. Curing decreased acetaminophen release from pellets coated with an aqueous-dispersion-based SR30D film. Curing effects are also dependent on the coating formulation and coating parameters. The drug release rate from organic-solvent-based film-coated pellets was slower in comparison to pellets coated with aqueous-dispersion-based films. Acetaminophen release in 0.1 N HCl from aqueous-dispersion-based MAE100P coated pellets was reduced after the curing treatment. Curing has no effect on drug release for acetaminophen-containing pellets coated with organic-solvent-based SR30D or MAE100P films. The ionization of surface carboxylic-acid groups on MAE100P polymer particles alters the properties of polymer films by increasing ionic aggregates and solubilizing the polymer chains. Increased ionic aggregates improve the mechanical properties of films. However, solubilizing polymer chains will change the film formation mechanism from a dispersion-based film to a solution-based film. Therefore, tensile strength was decreased with an increase in ionization degree. The drug release rates were continuously increased when the degree of ionization of surface acid groups increased. Overall, curing and casting methods have significant effects on the physicochemical properties of SR30D and MAE100P films and on the drug release behavior from film-coated, drug-loaded pellets. The core-shell structure in aqueous-dispersion-based MAE100P films also greatly changed the properties of this film or coat.

Accurate determination of the in vitro kinetic parameters Km (Michaelis constant) and Ki (inhibition constant) is critical for the quantitative prediction of in vivo drug clearance and the magnitude of inhibitory drug interactions. A cause of inaccuracy in vitro arises from the assumption that all drug added to an incubation mixture is available for metabolism or inhibition. Many drugs bind non-specifically to the membrane of the in vitro enzyme source. The aims of this thesis were to: 1) investigate the comparative importance of lipophilicity (as log P), and pKa as determinants of the non-specific binding of drugs to human liver microsomes; 2) develop and validate an ANS fluorescence technique for measuring the non-specific binding of drugs to human liver microsomes; 3) characterise the non-specific binding of a large dataset of physicochemically diverse drugs using the ANS fluorescence procedure; 4) evaluate relationships between selected physicochemical characteristics and the extent of non-specific binding of drugs to human liver microsomes and; 5) computationally model the non-specific binding of drugs to discriminate between high binding (fu(mic) less than 0.5) and low binding (fu(mic) greater than 0.5) drugs. The comparative binding of the basic drugs atenolol (log P = 0.1; fu(mic) = 1.00), of propranolol (log P = 3.1; fu(mic) = 0.36 - 0.84), and imipramine (log P = 4.8; fu(mic) = 0.42 - 0.82) suggested that lipophilicity is a major determinant of non-specific binding. In contrast, the comparative binding of diazepam (pKa = 3.3; fu(mic) = 0.69 - 0.80), a neutral compound; and the bases propranolol (pKa = 9.5; fu(mic) = 0.36 - 0.84) and lignocaine (pKa = 9.5; fu(mic) = 0.98), indicated that pKa was not a determinant of the extent of non-specific binding. The non-binding of lignocaine, a relatively lipophilic base, was unexpected and confirmed by the non-binding of the structurally related compounds bupivacaine and ropivacaine. These results implicated physicochemical characteristics other than lipophilicity and charge as important for the non-specific binding of drugs to human liver microsomes. An assay based on 1-anilinonaphthalene-8-sulfonate (ANS) fluorescence was developed using the seven drugs employed in the initial study. Non-specific binding data from equilibrium dialysis and the ANS fluorescence methods were compared and a linear correlation (r2 = 0.92, p less than 0.01) was observed at drug concentrations of 100 and 200 micromolar. The approach was further validated by characterising the microsomal binding of nine compounds (bupropion, chloroquine, chlorpromazine, diflunisal, flufenamic acid, meclofenamic acid, mianserine, triflupromazine, and verapamil) using both binding methods (i.e. equilibrium dialysis and ANS fluorescence). A significant logarithmic relationship (r2 greater than or equal to 0.90) was demonstrated between fu(mic) and the modulus of ANS fluorescence for all drugs and for basic drugs alone at concentrations of 100 and 200 micromolar, while the acidic/neutral drugs showed a significant linear relationship (r2 greater than or equal to 0.84) at these two concentrations (p less than 0.01). The non binding of bupropion provided further evidence that physicochemical properties other than log P and charge were important for non-specific binding of drugs to human liver microsomes. The ANS fluorescence technique was then used to characterise the non-specific binding of 88 physicochemically diverse compounds. In general, acids and neutrals bound to a ‘low’ extent (fu(mic) greater than 0.5) whereas bases bound the full fu(mic) range (0.0001 to 1). Statistically significant relationships were observed between the non-specific binding of bases and log P, the number of hydrogen bond donors and hydrogen bond acceptors per molecule, and molecular mass. Preliminary in silico modeling of the dataset generated by the ANS fluorescence technique, using the program ROCS, provided discrimination of all but one (itraconazole) of the ‘high’ binding bases. However, there were 14 false positives, resulting in low overall prediction accuracy. Taken together, the studies conducted in this thesis provide important insights into the physicochemical factors that determine the non-specific binding of drugs to human liver microsomes.

Gruvbrytnings- och anrikningsverksamheten av komplexa zink-och kopparsulfidmalmer orsakar på flera håll i Västerbottens län vattenföroreningsproblem. För att studera effekterna av utsläppen i recipienten, har undersökningar och utvärderingar gjorts av de fysikalisk-kemiska och biologiska förhållandena i Vormbäcken 1971 - 1975.Vattenmiljön förändras främst genom utsläppen av svavel, kalcium och tungmetaller. Förutom haltförhöjningarna av ett antal enskilda ämnen sker också en försurning som tydligast märks i de nedre delarna av bäcksystemet. pH-sänkfiingen är. störst under sommaren och hösten, då också metallhalterna är som högst. Flera av de fysikalisk-kemiska parametrarna är nära korrelerade. Mest tydligt är det positiva sambandet mellan konduktivitet och sulfat. Men även grumlighet, järn och färg samt i viss mån pH är på olika sätt relaterade till varandra. Detta betyder att ur översiktlig vattenkvalitetsbedömning ett överflöd av information finns i det omfattande materialet av mätdata. Inom ramen för det nuvarande kontrollprogrammet skulle därför ett noggrannare urval av parametrar och provtagningstidpunkter ge en betydligt bättre bild av de fysikalisk-kemiska effekterna.Bottenfaunan i bäckens forsar, som undersökts med en enkel håvmetodik, är kvalitativt förändrad i hela recipienten. De känsligaste evertebratgrupperna är musslor, dagsländor och bäcksländor. Av basresultaten framgår att antalet taxa både totalt och för dag-, bäck- och nattsländor hopslaget har mindre spridning och osäkerhet jämfört med totalindividtal och individtal för enskildataxa. Antalet taxa följer också de förändrade fysikalisk-kemiska förhållandena bättre än ett ofta använt diversitetsindex, Shannonindexet. Antalet bottenfaunataxa är i recipienten lägst under sommaren och hösten.Förändringarna av antalet bottenfaunataxa och Shannonindexen är tydligast relaterade till de ospecifika parametrarna färg, konduktivitet, pH och grumlighet. Det minskade antalet fors-faunataxa hänger också samman med minskningen av primärproduktionen i form av påväxtalger och mossor.Utifrån dessa resultat föreslås vissa förändringar av kontrollprogrammet. Som nödvändigt komplement till detta bör bottenfalanaundersökningar läggas in varje år under senhösten. Detta som indikator på de biologiska förändringar som gruv-utsläppen ger, och som hjälp att utforma reningsåtgärder som ger avsevärt mindre påverkan på Vormbäckens ekosystem. / The raining and milling of complex zinc and copper pyrite ore is the cause of water pollution in some districts of the county of Västerbotten. To determine the effects of the wastewater from the mining process in the stream Vorm-bäcken 1971 - 1975, physical, chemical and biological investigations have been performed and evaluated.The character of the stream is changed principally by the inflow of sulphur, calcium and heavy metals. In addition to higher concentrations of a number of substances an acidification occurs, which is most distinct in the lower reaches of the stream. The pH decrease is greatest during summer and autumn, when the metal concentrations also peak. Several of the physicochemical parameters are closely correlated. Most evident is the correlation between conductivity and sulphate. But turbidity, iron, colour and pH are also related to each other in different ways. This means that for a continuous survey of the physical and chemical conditions there is redundancy of data in this comprehensive material. Within the framework of the present control program, a more careful selection of parameters and sampling times should therefore provide a considerably better overall picture of the physicochemical effects.The bottom fauna in the riffles, sampled by a simple netting technique, are qualitatively changed. The effects are most accentuated on mussels, mayflies and stoneflies. The number of taxa for the total fauna and for the combined orders mayflies, stoneflies and caddisflies is the most reliable parameter compared to the total abundance and the number of specimens of each taxon. The number of taxa also follows the changing physicochemical conditions better than the commonly used diversity index (the Shannon-Weaver index). The number of riffle fauna taxa are lowest in summer and autumn.The changes in number of taxa and diversity indices are best related to colour, conductivity, pH and turbidity. The decrease in number of taxa is also associated with the decrease in primary production, such as perifyton and mosses. Based upon these results, some alterations of the existing physical and chemical control program are proposed. As an indicator of the changed biological conditions, it is suggested that bottom fauna investigations should be performed annually each autumn. / digitalisering@umu

The biodegradability and physicochemical properties of unsubstituted and methylated polycyclic aromatic hydrocarbons (PAHs) were investigated. The focus was on the development of models expressing the influence of molecular structure and properties on observed behavior. Linear free energy relationships (LFERs) were developed for the estimation of aqueous solubilities, octanol/water partition coefficients, and vapor pressures as functions of chromatographic retention time. LFERs were tested in the estimation of physicochemical properties for twenty methylated naphthalenes containing up to four methyl substituents. It was determined that LFERs can accurately estimate physicochemical properties for methylated naphthalenes. Twenty unsubstituted and methylated PAHs containing up to four aromatic rings were biodegraded individually by Sphingomonas paucimobilis strain EPA505, and Monod-type kinetic coefficients were estimated for each PAH using the integral method. Estimated extant kinetic parameters included the maximal specific biodegradation rate, the affinity coefficient, and the inhibition coefficient. The generic Andrews model adequately simulated kinetic data. The ability of PAHs to serve as sole energy and carbon sources was also evaluated. Quantitative structure-biodegradability relationships (QSBRs) were developed based on the estimates of the kinetic and growth parameters. A genetic algorithm was used for QSBR development. Statistical analysis and validation demonstrated the predictive value of the QSBRs. Spatial and topological molecular descriptors were essential in explaining biodegradability. Mechanistic interpretation of the kinetic data and the QSBRs provided evidence that simple or facilitated diffusion through the cell membranes is the rate-determining step in PAH biodegradation by strain EPA505. A kinetic experiment was conducted to investigate biodegradation of PAH mixtures by strain EPA505. The investigation focused on 2-methylphenanthrene, fluoranthene, and pyrene, and their mixtures. Integrated material balance equations describing different interaction types were fitted to the depletion data and evaluated on a statistical and probabilistic basis. Mixture degradation was most adequately described by a pure competitive interaction model with mutual substrate exclusivity, a fully predictive model utilizing parameters estimated in the sole-PAH experiments only. The models developed in this research provide insight into how molecular structure and properties influence physicochemical properties and biodegradability of PAHs. The models have considerable predictive value and could reduce the need for laboratory testing.