No description available.

Manure from turkey poults on five diets were extracted both fresh (wet) and after drying. Soils amended with wet manure were also extracted. Phosphorus, Cu, and Zn were extracted with 0.01 M CaCl₂ and acidic Mehlich III extractant (Zn in soil extracts was not evaluated). Dietary treatments were (1) normal phytic acid (NPA) corn and 0.135% inorganic P (NPA diet); (2) NPA corn, 600 units phytase enzyme, and 0.135% inorganic P (NPA+Phyt diet); (3) High available phosphorus (HAP) corn and 0.135% inorganic P (HAP diet); (4) HAP corn, 600 units phytase, and 0.135% inorganic P (HAP+Phyt diet); (5) NPA corn and 0.345% inorganic P (NPA+P diet). The NPA+P diet was similar to conventional diets being fed commercially. The NPA+Phyt diet was similar to alternative, phytase-amended diets being fed commercially. Feeding the alternative NPA+Phyt, HAP, and HAP+Phyt diets instead of the NPA+P diet reduced total P in manures by 40%, but increased the percentage of total manure P extracted with 0.01 M CaCl₂ from fresh excreta (P < 0.05). Soils amended with wet NPA+Phyt, HAP, and HAP+Phyt manures released 29 to 49% more water-soluble P than soils amended with NPA+P manure on an equal-P basis (P < 0.05). Feeding the NPA+Phyt diet instead of the NPA+P diet did not affect the percentage of total P manure extracted by Mehlich III from wet excreta, while feeding the HAP and HAP+Phyt diets increased the percentage of total manure P soluble in Mehlich III (P < 0.05). Soils amended with wet NPA+Phyt manure did not release more Mehlich III-extractable P than soils amended with NPA+P manure on an equal-P basis. Soils amended with wet HAP and HAP+Phyt manures released more Mehlich III-extractable P than soils amended with NPA+P manure on an equal-P basis (P < 0.05). Treatment-induced differences in extractability of manure and soil P appeared to be caused by a higher proportion of P in calcium phosphate form in the NPA+P manure. Drying manures prior to extraction generally heightened differences in solubility of P between the NPA+P and other manures. Feeding the alternative NPA+Phyt, HAP, and HAP+Phyt diets instead of the NPA+P diet did not affect total Cu levels in manure or the percentage of total Cu extracted from manure with 0.01 M CaCl₂. After soils were treated with manure on an equal-Cu and equal-N basis, soils amended with NPA+Phyt, HAP, and HAP+Phyt manures released more water-soluble Cu than NPA+P-amended soils (P < 0.05). Under P-based manure management, soils amended with the three alternative manures released 92 to 108% more water-soluble Cu than NPA+P-treated soils (P < 0.05). Extractable Cu increased so dramatically because conversion to the alternative diets boosted total manure loadings by 67%. Mehlich III extraction of soils amended with manure on an equal-N and -Cu basis indicated no effect of manure type on Cu availability. Feeding the NPA+Phyt, HAP, and HAP+Phyt diets instead of the NPA+P diet did not affect total Zn levels in excreta, but caused at least a five-fold increase in the percentage of total manure Zn extracted by 0.01 M CaCl₂ from fresh excreta (P < 0.05). Feeding the NPA+Phyt, HAP, and HAP+Phyt diets did not alter the percentage of total manure Zn extracted by Mehlich III from wet excreta. / Master of Science

Satellite precursor cells are normally quiescent but once activated they support skeletal muscle growth and regeneration by proliferating and differentiating into myoblasts. When an animal suffers from a muscle injury, quiescent satellite precursor cells are activated by nitric oxide (NO). MyoNovin (1-(3,4-Bis-nitrooxy-butoxy)-2-methoxy-benzene), as a NO donor, was developed to provide nitric oxide directly to the skeletal muscle and has been shown to promote satellite cell activation. A potential drawback of the current MyoNovin molecule is its poor water solubility. The aim of this work was to enhance the water-solubility of MyoNovin in order to improve its ease of formulation and possibly enhance its biological activity. The structure of MyoNovin (MN1) was modified with three different functional groups - methanesulfonyl (MN2), benzoic acid (MN3) and acetamide (MN4). The three novel MyoNovin analogs were identified and shown to have similar biological activity as with MyoNovin. All three MyoNovin analogs were found to have better water solubility.#Based on these results, two of the MyoNovin analogs (MN2 and MN3) had much better biological activity with respect to satellite activation and much improved water solubility and may be the most promising candidates for future studies. / May 2015

A hidrofobicidade e a estrutura planar do orbital &pi; estendido de fotossensibilizadores do tipo clorina e hipericina podem favorecer a agregação destes compostos em meio aquoso. Esta agregação pode reduzir a eficiência fotodinâmica e a aplicabilidade destes compostos em diagnósticos e na Terapia fotodinâmica. Uma estratégia para minimizar esta limitação é a modificação destas moléculas pela inserção de grupos hidrofílicos. Neste trabalho foram utilizadas técnicas espectroscópicas para caracterizar as propriedades físico-químicas e fotodinâmicas de derivados de clorina (CHL), e hipericina (HY) obtidos por meio de inserções dos grupos hidrofílicos trizma e glucamina, respectivamente: Clorina-Trizma (CHL-T) e Hipericina Glucamina (HY-G). Os resultados mostraram que estas modificações estruturais aumentaram em até 20% a solubilidade destes compostos em meio aquoso. No entanto, devido à solubilidade parcial dos fotossensibilizadores na ausência de cargas elétricas foram identificados agregados do tipo H em meio ácido, neutro e na presença de íons em solução aquosa. Tais agregados foram solubilizados em meio alcalino e por microambientes micelares dos surfactantes CTAB, SDS e Tween 20. Os agregados do tipo H acarretaram ainda na redução da constante de velocidade de fotobranqueamento e da formação de oxigênio singleto dos fotossensibilizadores em meio aquoso. Contudo, as clorinas foram cerca de 15 vezes mais eficientes do que a hipericinas na geração deste radical citotóxico. A análise sistemática do potencial fotodinâmico dos fotossensibilizadores em células VERO e HUVEC (não tumorais) e HEp-2 (tumoral) foi realizada por meio de um planejamento fatorial combinando-se a concentração, tempo de acumulação do fotossensibilizador no interior da célula e a dose de luz. Esta análise mostrou que o tempo de acumulação do fotossensibilizador é um parâmetro significante para se erradicar seletivamente as células cancerígenas. Ao contrário das células não tumorais, nas células HEp-2 a quantidade de fotossensibilizador acumulado foi proporcional à lipoficilidade dos fotossensibilizadores. A análise quimiométrica resultou ainda em um modelo matemático para a estimativa dos valores da concentração inibitória média que foi validada por meio de comparação estatística com os valores experimentais determinados para os fotossensibilizadores. As hipericinas foram mais fototóxicas para as células tumorais do que as clorinas. Nas células não tumorais os derivados foram menos citotóxicos, sugerindo o uso destes compostos para a inativação seletiva de células tumorais. Todas essas características permitem que os compostos sejam empregados como fotossensibilizadores em diagnósticos e tratamentos fotodinâmicos. / The hydrophobicity and planar structure of &pi; extended orbital of photosensitizers like chlorine and hypericin may favor the aggregation of these compounds in aqueous medium. This aggregation can reduce their photodynamic efficiency and applicability in Photodynamic Therapy and diagnosis. A strategy to minimize this limitation is the modification of these molecules by the inclusion of hydrophilic groups. In this study spectroscopic techniques were used to characterize the physical-chemistry and photodynamic properties of chlorin (CHL) and hypericin (HY) derivatives obtained by insertion of trizma glucamine and hydrophilic groups, respectively: Trizma-Chlorin (CHL-T) and glucamine Hypericin (HY-G). The results showed that these structural modifications increased by 20% the solubility of these compounds in an aqueous medium. However, due to partial solubility of the photosensitizers in electric charges absence, H-aggregates were found in acid, neutral and ions presence in aqueous solution. These aggregates were solubilized by alkaline medium and micelar microenvironments of CTAB, SDS and Tween 20. H-aggregates were also responsible for the minor photobleaching rate constant and singlet oxygen formation by photosensitizers in an aqueous medium. Although, chlorins were about 15 times more efficient than hypericins on the singlet oxygen generation. The systematic analysis of photosensitizers photodynamic potential in Vero and HUVEC (non-tumor cells) and HEp-2 (tumor cells) was done using a factorial design combining the concentration of the photosensitizer, accumulation time of it into the cell and light doses. This analysis showed that the photosensitizer accumulation time is a significant parameter to eradicate selectively tumor cells. In contrast to non-tumor cells, in HEp-2 cells the accumulation rate was proportional of the lipophylicity of photosensitizer. The chemometric analysis resulted also in a mathematical model to estimate the half inhibitory concentration values. It had been statistical validated by comparing the experimental values determined for the photosensitizers. The hypericins have been more phototoxic to tumor cells than chlorines. In non-tumor cells derivatives were more cytotoxic than original compounds suggesting the use of these compounds for the selective inactivation of tumor cells. All these characteristics allow the use of these compounds as photosensitizers in photodynamic diagnostics and treatments.

A hidrofobicidade e a estrutura planar do orbital &pi; estendido de fotossensibilizadores do tipo clorina e hipericina podem favorecer a agregação destes compostos em meio aquoso. Esta agregação pode reduzir a eficiência fotodinâmica e a aplicabilidade destes compostos em diagnósticos e na Terapia fotodinâmica. Uma estratégia para minimizar esta limitação é a modificação destas moléculas pela inserção de grupos hidrofílicos. Neste trabalho foram utilizadas técnicas espectroscópicas para caracterizar as propriedades físico-químicas e fotodinâmicas de derivados de clorina (CHL), e hipericina (HY) obtidos por meio de inserções dos grupos hidrofílicos trizma e glucamina, respectivamente: Clorina-Trizma (CHL-T) e Hipericina Glucamina (HY-G). Os resultados mostraram que estas modificações estruturais aumentaram em até 20% a solubilidade destes compostos em meio aquoso. No entanto, devido à solubilidade parcial dos fotossensibilizadores na ausência de cargas elétricas foram identificados agregados do tipo H em meio ácido, neutro e na presença de íons em solução aquosa. Tais agregados foram solubilizados em meio alcalino e por microambientes micelares dos surfactantes CTAB, SDS e Tween 20. Os agregados do tipo H acarretaram ainda na redução da constante de velocidade de fotobranqueamento e da formação de oxigênio singleto dos fotossensibilizadores em meio aquoso. Contudo, as clorinas foram cerca de 15 vezes mais eficientes do que a hipericinas na geração deste radical citotóxico. A análise sistemática do potencial fotodinâmico dos fotossensibilizadores em células VERO e HUVEC (não tumorais) e HEp-2 (tumoral) foi realizada por meio de um planejamento fatorial combinando-se a concentração, tempo de acumulação do fotossensibilizador no interior da célula e a dose de luz. Esta análise mostrou que o tempo de acumulação do fotossensibilizador é um parâmetro significante para se erradicar seletivamente as células cancerígenas. Ao contrário das células não tumorais, nas células HEp-2 a quantidade de fotossensibilizador acumulado foi proporcional à lipoficilidade dos fotossensibilizadores. A análise quimiométrica resultou ainda em um modelo matemático para a estimativa dos valores da concentração inibitória média que foi validada por meio de comparação estatística com os valores experimentais determinados para os fotossensibilizadores. As hipericinas foram mais fototóxicas para as células tumorais do que as clorinas. Nas células não tumorais os derivados foram menos citotóxicos, sugerindo o uso destes compostos para a inativação seletiva de células tumorais. Todas essas características permitem que os compostos sejam empregados como fotossensibilizadores em diagnósticos e tratamentos fotodinâmicos. / The hydrophobicity and planar structure of &pi; extended orbital of photosensitizers like chlorine and hypericin may favor the aggregation of these compounds in aqueous medium. This aggregation can reduce their photodynamic efficiency and applicability in Photodynamic Therapy and diagnosis. A strategy to minimize this limitation is the modification of these molecules by the inclusion of hydrophilic groups. In this study spectroscopic techniques were used to characterize the physical-chemistry and photodynamic properties of chlorin (CHL) and hypericin (HY) derivatives obtained by insertion of trizma glucamine and hydrophilic groups, respectively: Trizma-Chlorin (CHL-T) and glucamine Hypericin (HY-G). The results showed that these structural modifications increased by 20% the solubility of these compounds in an aqueous medium. However, due to partial solubility of the photosensitizers in electric charges absence, H-aggregates were found in acid, neutral and ions presence in aqueous solution. These aggregates were solubilized by alkaline medium and micelar microenvironments of CTAB, SDS and Tween 20. H-aggregates were also responsible for the minor photobleaching rate constant and singlet oxygen formation by photosensitizers in an aqueous medium. Although, chlorins were about 15 times more efficient than hypericins on the singlet oxygen generation. The systematic analysis of photosensitizers photodynamic potential in Vero and HUVEC (non-tumor cells) and HEp-2 (tumor cells) was done using a factorial design combining the concentration of the photosensitizer, accumulation time of it into the cell and light doses. This analysis showed that the photosensitizer accumulation time is a significant parameter to eradicate selectively tumor cells. In contrast to non-tumor cells, in HEp-2 cells the accumulation rate was proportional of the lipophylicity of photosensitizer. The chemometric analysis resulted also in a mathematical model to estimate the half inhibitory concentration values. It had been statistical validated by comparing the experimental values determined for the photosensitizers. The hypericins have been more phototoxic to tumor cells than chlorines. In non-tumor cells derivatives were more cytotoxic than original compounds suggesting the use of these compounds for the selective inactivation of tumor cells. All these characteristics allow the use of these compounds as photosensitizers in photodynamic diagnostics and treatments.

A set of three through-bond energy transfer cassettes based on BODIPY as a donor and cyanine dyes as acceptors has been prepared via Sonogashira couplings, and their photophysical properties were examined. These cassettes fluoresce around 600 to 800 nm and are resolved by approximately 100 nm. This property is an important factor for multiplexing study in cellular imaging. Several useful fluorescent probes such as 5- and 6-carboxyfluorescein, water-soluble BODIPY, and water-soluble Nile Blue dyes, have also been synthesized and their photophysical properties studied. We have also attempted to develop a method for protein mono-labeling via a solidphase approach. The labeling of protein with one fluorescent dye facilitates quantification and single molecule imaging in biological applications. Various solidsupports such as PEGA, CPG, and BSA-coated CPG, were tested. Photolabile and chemically cleavable linkers were prepared to connect solid-supports and fluorophores. Unfortunately, our approach to the fluorescent mono-labeling of native proteins did not give us any conclusive results.

There are mainly two manufacturing processes used in the pharmaceutical industry, namely direct compression and granulation of which granulation can be subdivided into wet granulation and dry granulation. Wet granulation is a process still widely used in the pharmaceutical industry and provides better control of drug content uniformity and compactibility at low drug concentrations. Lactose monohydrate and microcrystalline cellulose (MCC) were used as fillers in this study. Both these fillers possess unacceptable powder flow properties and the use of wet granulation may improve this property. One of the advantages of lactose monohydrate over MCC is that it is partially water soluble. A fractional factorial design was used in this study. Twelve tablet formulations were formulated containing different combinations of active ingredients (furosemide or pyridoxine hydrochloride), fillers (lactose monohydrate or MCC) and a binder (Kollidon® VA64) in three different concentrations (0.75, 1.5 or 3.0% w/w). The binder was used to produce granules by means of wet granulation, using ethanol as granulating fluid. The granules were dried in an oven and screened through different sized sieves to produce the final granulated powder formulations ready for tableting. A disintegrant (Ac-di-sol®) and lubricant (magnesium stearate) were incorporated into the granulated powder formulations extra-granular (0.5% w/w) and were kept as a constant in this study throughout all the formulations. A Turbula® mixer was used to mix the granulated powder formulations for a constant 5 minutes. During the first phase of the study, tablets were compressed using 2 compression settings (22 and 24). These compression settings were used to determine what effect different external pressures would have on the different tablet properties. Tablet weight for all the formulations was kept constant at 250 mg, although the volume of the matrix differed for each tablet formulation. The physical properties of the tablets were evaluated with regard to weight variation, mechanical strength (crushing strength and friability) and disintegration. Tablet formulation 12 yielded unsatisfactory tablets, due to poor powder flow into the die. Tablet formulations that contained the highest binder concentration (3.0% w/w) and were compressed at the highest compression setting (24) (formulations 4 and 9), exhibited the highest mechanical strength. The disintegration results revealed that the tablet formulations containing MCC as filler disintegrated faster compared to those containing lactose monohydrate. The increase in binder concentration caused an increase in mechanical strength, possibly decreasing tablet porosity, therefore prolonging disintegration time due to impeded water penetration into the tablet matrix. During the final phase of the study, dissolution studies were conducted on the different tablet formulations in 0.1 M HCl for 120 minutes. In terms of dissolution results, the initial dissolution rate (DRi) and extent of dissolution (AUC) were compared. It was found that the tablet formulations containing pyridoxine hydrochloride as active pharmaceutical ingredient (API) exhibited faster drug dissolution (higher DRi and AUC-values) compared to those tablet formulations containing furosemide. The faster dissolution exhibited by the pyridoxine hydro- chloride containing formulations can possibly be attributed to the fact that pyridoxine hydrochloride is good water soluble whereas furosemide is practically insoluble in water. The effect of the filler depended on the aqueous solubility of the filler and the concentration of the binder (Kollidon VA64) employed. An increase in binder concentration led to a decrease in the initial rate of dissolution as well as the extent of drug dissolution. In the case of the pyridoxine hydrochloride containing formulations, formulation 9 exhibited the slowest DRi and lowest extent of drug dissolution (1.40 ± 0.03 µg.cm-3.min-1 and 2396.52 ± 26.43 µg.cm-3.min respectively). In the case of the furosemide containing formulations, formulation 4 exhibited the slowest DRi and lowest extent of drug dissolution (0.22 ± 0.07 µg.cm-3.min-1 and 1018.62 ± 59.74 µg.cm-3 min respectively). In both cases, the formulations contained Kollidon VA64 in a concentration of 3% w/w and were compressed at compression setting 24. The disintegration process of tablets goes hand in hand with the dissolution process and results have shown that by establishing rapid contact between drug particles and the surrounding medium proves to be a necessity for rapid drug dissolution. Disintegration does not assure drug dissolution, but when prolonged, slower dissolution rates can be obtained, implying a slow rate and low extent of drug dissolution. The disintegrant in this study was incorporated extra-granular ensuring rapid tablet disintegration. However, due to binder concentration of 3% w/w, granule disintegration was probably negatively affected resulting in a lower drug surface area exposed to the surrounding dissolution medium, leading to a slower initial rate and extent of drug dissolution. From the results obtained during this study it was evident that formulation variables such as the type of filler, the concentration of the binder and compression setting employed during tablet manufacturing can have a ronounced effect on the pharmaceutical availability of the active ingredient. However, the extent of the effect was dependent on the aqueous solubility of the active ingredient. / Thesis (MSc (Pharmaceutics))--North-West University, Potchefstroom Campus, 2013.

There are mainly two manufacturing processes used in the pharmaceutical industry, namely direct compression and granulation of which granulation can be subdivided into wet granulation and dry granulation. Wet granulation is a process still widely used in the pharmaceutical industry and provides better control of drug content uniformity and compactibility at low drug concentrations. Lactose monohydrate and microcrystalline cellulose (MCC) were used as fillers in this study. Both these fillers possess unacceptable powder flow properties and the use of wet granulation may improve this property. One of the advantages of lactose monohydrate over MCC is that it is partially water soluble. A fractional factorial design was used in this study. Twelve tablet formulations were formulated containing different combinations of active ingredients (furosemide or pyridoxine hydrochloride), fillers (lactose monohydrate or MCC) and a binder (Kollidon® VA64) in three different concentrations (0.75, 1.5 or 3.0% w/w). The binder was used to produce granules by means of wet granulation, using ethanol as granulating fluid. The granules were dried in an oven and screened through different sized sieves to produce the final granulated powder formulations ready for tableting. A disintegrant (Ac-di-sol®) and lubricant (magnesium stearate) were incorporated into the granulated powder formulations extra-granular (0.5% w/w) and were kept as a constant in this study throughout all the formulations. A Turbula® mixer was used to mix the granulated powder formulations for a constant 5 minutes. During the first phase of the study, tablets were compressed using 2 compression settings (22 and 24). These compression settings were used to determine what effect different external pressures would have on the different tablet properties. Tablet weight for all the formulations was kept constant at 250 mg, although the volume of the matrix differed for each tablet formulation. The physical properties of the tablets were evaluated with regard to weight variation, mechanical strength (crushing strength and friability) and disintegration. Tablet formulation 12 yielded unsatisfactory tablets, due to poor powder flow into the die. Tablet formulations that contained the highest binder concentration (3.0% w/w) and were compressed at the highest compression setting (24) (formulations 4 and 9), exhibited the highest mechanical strength. The disintegration results revealed that the tablet formulations containing MCC as filler disintegrated faster compared to those containing lactose monohydrate. The increase in binder concentration caused an increase in mechanical strength, possibly decreasing tablet porosity, therefore prolonging disintegration time due to impeded water penetration into the tablet matrix. During the final phase of the study, dissolution studies were conducted on the different tablet formulations in 0.1 M HCl for 120 minutes. In terms of dissolution results, the initial dissolution rate (DRi) and extent of dissolution (AUC) were compared. It was found that the tablet formulations containing pyridoxine hydrochloride as active pharmaceutical ingredient (API) exhibited faster drug dissolution (higher DRi and AUC-values) compared to those tablet formulations containing furosemide. The faster dissolution exhibited by the pyridoxine hydro- chloride containing formulations can possibly be attributed to the fact that pyridoxine hydrochloride is good water soluble whereas furosemide is practically insoluble in water. The effect of the filler depended on the aqueous solubility of the filler and the concentration of the binder (Kollidon VA64) employed. An increase in binder concentration led to a decrease in the initial rate of dissolution as well as the extent of drug dissolution. In the case of the pyridoxine hydrochloride containing formulations, formulation 9 exhibited the slowest DRi and lowest extent of drug dissolution (1.40 ± 0.03 µg.cm-3.min-1 and 2396.52 ± 26.43 µg.cm-3.min respectively). In the case of the furosemide containing formulations, formulation 4 exhibited the slowest DRi and lowest extent of drug dissolution (0.22 ± 0.07 µg.cm-3.min-1 and 1018.62 ± 59.74 µg.cm-3 min respectively). In both cases, the formulations contained Kollidon VA64 in a concentration of 3% w/w and were compressed at compression setting 24. The disintegration process of tablets goes hand in hand with the dissolution process and results have shown that by establishing rapid contact between drug particles and the surrounding medium proves to be a necessity for rapid drug dissolution. Disintegration does not assure drug dissolution, but when prolonged, slower dissolution rates can be obtained, implying a slow rate and low extent of drug dissolution. The disintegrant in this study was incorporated extra-granular ensuring rapid tablet disintegration. However, due to binder concentration of 3% w/w, granule disintegration was probably negatively affected resulting in a lower drug surface area exposed to the surrounding dissolution medium, leading to a slower initial rate and extent of drug dissolution. From the results obtained during this study it was evident that formulation variables such as the type of filler, the concentration of the binder and compression setting employed during tablet manufacturing can have a ronounced effect on the pharmaceutical availability of the active ingredient. However, the extent of the effect was dependent on the aqueous solubility of the active ingredient. / Thesis (MSc (Pharmaceutics))--North-West University, Potchefstroom Campus, 2013.

No description available.

A database containing Henry's law constants, infinite dilution activity coefficients and solubility data of industrially important chemicals in aqueous systems has been compiled. These properties are important in predicting the fate and transport of chemicals in the environment. The structure of this database is compatible with the existing DIPPR® 801 database and DIADEM interface, and the compounds included are a subset of the compounds found in the DIPPR® 801 database. Thermodynamic relationships, chemical family trends, and predicted values were carefully considered when designating recommended values. Henry's law constants and infinite dilution activity coefficients were measured for toluene, 1-butanol, anisole, 1,2-difluorobenzene, 4-bromotoluene, 1,2,3-trichlorobenzene, and 2,4-dichlorotoluene in water using the inert gas stripping method at ambient pressure (approximately 12.5 psia) and at temperatures between 8°C and 50°C. Fugacity ratios, required to determine infinite dilution activity coefficients for the solid solutes, were calculated from literature values for the heat of fusion and the liquid and solid heat capacities. Chemicals were chosen based on missing or conflicting data from the literature. A first-order temperature-dependent group contribution method was developed to predict Henry's law constants of hydrocarbons, alcohols, ketones, and formats where none of the functional groups are attached directly to a benzene ring. Efforts to expand this method to include ester and ether groups were unsuccessful. Second-order groups were developed at a reference condition of 298.15 K and 100 kPa. A second-order temperature-dependent group contribution method was then developed for hydrocarbons, ketones, esters, ethers, and alcohols. These methods were compared to existing literature prediction methods.