• The Korea Journal of Herbology
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• v.33 no.5
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• pp.19-37
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• 2018

Objectives : Oryeong-san was composed of Alismatis Rhizoma, Atractylodis Rhizoma Alba, Poria Sclerotium, Polyporus, Cinnamomi Cortex, and known to have hundreds of chemical compounds. The aim of this study was to screen chemical compounds constituting Oryeong-san with the drug-likeness and oral bioavailability from the analysis of their physicochemical properties. Methods : A list of chemical compounds of Oryeong-san was obtained from TM-MC(database of medicinal materials and chemical compounds in Northeast Asian traditional medicine). To remove redundant compounds, the SMILES (Simplified Molecular Input Line Entry System) strings of each compound were identified. All of the physicochemical properties for the compounds were calculated using the DruLiTo(Drug Likeness Tool). Drug-likeness was estimated by QED(Quantitative Estimate of Druglikeness) and OB(Oral bioavailability) was checked based on the Veber's rules. Results : A total of 475 compounds were obtained by eliminating duplication among 544 compounds of 5 medicinal materials. Analysis of the physicochemical properties revealed that the most common values were MW(molecular weight) 200~300 g/mol, ALOGP(octanol-water partition coefficient) 1~2, HBA(number of hydrogen bond acceptors) 0~1, HBD(number of hydrogen bond donors) 0, PSA(polar surface area) 0~50 angstrom, ROTB(number of rotatable bonds) 1, AROM(number of aromatic rings) 0, and ALERT(number of structural alerts) 1. QED had 93% of the values between 0.2 and 0.7, and OB had 90% of the value of TRUE. Conclusions : We in this paper screened the candidate active compounds of Oryeong-san using the QED and Veber's rules. In the future, we will use the screening results to analyze the mechanism of Oryeong-san based on systems pharmacology.

• Journal of Pharmaceutical Investigation
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• v.26 no.1
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• pp.1-11
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• 1996

Biphenyldimethyldicarboxylate (PMC), which has been used to treat hepatitis, is insoluble in water, therefore it has low bioavailability after oral administration. For the purpose of increasing the dissolution rate of PMC, the physical mixtures and inclusion complexes of PMC and $dimethyl-{\beta}-cyclodextrin\;(DM\;{\beta}CD)\;or\;hydroxypropyl-{\beta}-cyclodextrin\;(HP{\beta}CD)$ in molar ratio of 1 : 1 and 1 : 2 were prepared by solvent evaporation method. Mixed micelles of PMC were prepared by reacting PMC with bile salts [sodium cholate(NaC), sodium glycocholate (NaGC)] and oleic acid (OA) or palmitoylcarnitine chloride(PCC). Chloroform/water partition coefficient (PC) of PMC was 36.14 in artificial gastric juice (AGJ) and 33.47 in artificial intestinal juice (AIJ), respectively, on the other hand octanol/water PC was 63.36. PMC formulation was prepared by reacting PMC with PEG400-glycerin system(95 : 5, 90 : 10, respectively) and PEG400-PEG4000-glycerin system (70 : 25 : 5, 65 : 25 : 10, respectively). Dissolution test was performed in AGJ and AIJ by paddle method at $37{\pm}0.5^{\circ}C$. The dissolution rates of PMC tablets on the market were 5.74% and 8.26% at AGJ and AIJ, respectively and marketed PMC capsules were 22.14% and 28.64% at AGJ and AIJ, respectively. The dissolution rates of inclusion complexes of PMC with $DM{\beta}CD$ and $HP{\beta}CD$ in a molar ratio of 1 : 1 were more fast than those of corresponding physical mixtures. The decreasing order of dissolution rates was as follows; PMC-PEG400-PEG4000-glycerin formulation > PMC-PEG400-glycerin formulation > mixed micelles > CD inclusion complexes. The dissolution rates of PMC-PEG400-glycerin and PMC-PEG400-PEG4000-glycerin formulation were most fast and the percentage of dissolution was almost 100% within 20 minutes. And their dissolution rates after 120 minutes were markedly increased as compared with capsules on the market (4.0-fold and 3.2-fold in PMC-PEG400-glycerin formulation at AGJ and AIJ, respectively, and 4.8-fold and 3.7-fold in PMC-PEG400-PEG4000-glycerin formulation at AGJ and AIJ, respectively).

• Journal of Korean Society of Environmental Engineers
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• v.32 no.8
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• pp.747-753
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• 2010

This study was performed to investigate the removal characteristics of volatile organic compounds (VOCs) in the gasphase biofilters, and to propose a stoichiometric analysis approach to characterize biological reaction through carbon mass balance. The VOCs studied were toluene, styrene, methyl ethyl ketone (MEK), and methyl isobutyl ketone (MIBK) as a single substrate for each biofilter. The critical loading rate was determined to be $46.9\;g/m^3{\cdot}hr$, $25.8\;g/m^3{\cdot}hr$, $96.3\;g/m^3{\cdot}hr$, and $66.5\;g/m^3{\cdot}hr$ for toluene, styrene, MEK, and MIBK, respectively. The obtained results indicated that the critical loading rate was well correlated the octanol-water partition coefficient. In the analysis of carbon mass balance, carbon recovery to $CO_2$ became relatively lower as substrate loadings increased, but higher for carbon recovery to biomass. Stoichiometric analysis revealed that biomass yield increased as substrate loadings increased, and its coefficient (g biomass/g substrate) varied from 0.31 to 0.57 for toluene, 0.29 to 0.57 for styrene, 0.08 to 0.56 for MEK, and 0.14 to 0.53 for MIBK.

• Journal of Environmental Health Sciences
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• v.27 no.2
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• pp.108-118
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• 2001

This study was performed to investigate the bioconcentration of IBP, methidathion and piperophos. The BCFs(bioconcentration factor), depuration rate constants for three pesticides in zebrafish(Brachydanio rerio) were measured by OECD guideline 305. The concentration of test pesicides were one-hundredth and one-thousandth concentration of 96-hrs L $C_{50}$ in accordance with OECD guideline 305. The results obtained are summarized as follows: The average BCF values of IBP were 5.31(n=4) and 7.30(n=4) at one-hundredth and one-thousandth concentration of 96-hrs L $C_{50}$ . The average BCF values of methidathion were 8.72(n=4) and 11.25(n=4), the average BCF values of piperophos were 34.30(n=4) and 42.60(n=4). Depuration rate constants of IBP were 0.09( $h^{-1}$ ) and 0.08( $h^{-1}$ ), half-life of IBP were 7.70 and 8.66 at each tested concentration. The concentrations of IBP in zebrafish at low and high concentrations rapidly decreased after 12(0.243$\mu\textrm{g}$/g) and 12 hours(0.040$\mu\textrm{g}$/g). Depuration rate constants of methidathion were 0.40( $h^{-1}$ ), half-life of methidathion were 1.73 at one-hunderdth and of 96-hrs L $C_{50}$ , repectively. The concentrations of methidathion in zebrafish at high concentrations rapidly decreased after 6 hours(0.18 $\mu\textrm{g}$/g). Depuration rate constant of low concentration was no measured because methidathion in zebrafish was depurated in 6 hours. Depuration rate constants of piperophos sere 0.15( $h^{-1}$ ) and 0.44( $h^{-1}$ ), half-life of piperophos were 4.62 and 1.58 at each tested concentration. The concentrations of piperophos in zebrafish at los and high concentrations rapidly decreased after 12(0.26$\mu\textrm{g}$/g) and 6 hours(0.015 $\mu\textrm{g}$/g). It was suggested that high BCF of piperophos was due to high Kow(octanol-water partition coefficient). The possibility of bioconcenration was not likely to be high because of its $K_{DEP}$(depuration rate constant) in the evniroment. It was suggested that low BCF of methidathion showed lowest Kow as well as the most rapid $K_{DEP}$. Therefore, the possibility of bioconcentration was not occured in the enviroment. It was suggested that the BCF dtermined for IBP was lower than that of other pesticides due to high Sw(water solubility), show $K_{DEP}$. Therefore, IBP revealed little bioconcentration effect on in aquatic ecosystem.ystem.

• Journal of Applied Biological Chemistry
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• v.62 no.1
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• pp.11-17
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• 2019

Strawberries are one of the main commodities in Korea and have been exported over 40 million dollar. Because the strawberry cultivation using hydroponics has increased, treatment of pesticide by drenching draw interest recently. However, detailed researches for drenching treatment of pesticide are limited, which results in difficulties in proper pesticide applications in agricultural fields. To activate use of drenching and improve safety in agricultural products, In this study, time-dependent residual characteristic of pesticides were compared with between different applications of pesticides in strawberries. The characteristics of azoxystrobin, prochloraz and thiamethoxam were investigated with drenching treatment at different applications: the time of treatment, concentration etc. at hydroponic cultivation for 40 days. Azoxystrobin and prochloraz were not detected at 14 day after application. Thiamethoxam was detected from 0.02 to 0.85 mg/kg. Crop uptake of pesticides was strongly affected with octanol-water partition coefficient and solubility in water. Residual amount in crops are highly dependent on the concentration of active ingredient of pesticides.

• Journal of Korean Society of Occupational and Environmental Hygiene
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• v.25 no.1
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• pp.45-57
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• 2015

Objectives: This study aims to compare the physicochemical characteristics, toxicological data with Occupational Exposure Limits (OELs) of chemicals under the Occupational Safety and Health Act(OSHA) regulated by the Ministry of Employment and Labor of Korea. Methods: Information on chemicals which have OELs on physicochemical characteristics and toxicological data was collected using Material Safety Data Sheet(MSDS) from Korea Occupational Safety and Health Agency(KOSHA) and the Korea Information System for Chemical Safety Management(KISChem) in 2014. Statistical analyses including correlation and simple regression were performed to compare the OELs with chemical characteristics including molecular weight, boiling point, odor threshold, vapor pressure, vapor density, solubility and octanol-water partition coefficient(OWPC) and toxicological data such as median lethal dose($LD_{50}$) and median lethal concentration($LC_{50}$). Results: A total of 656 chemicals have OELs under OSHA in Korea. The numbers of chemicals which have eight-hour time weighted average(TWA) and short term exposure limits(STEL) are 618 and 190, respectively. TWA was significantly correlated with boiling point and STEL was only correlated with vapor pressure among physicochemical characteristics. Solubility and OWPC between "skin" and "no skin" substances which indicate skin penetration were not significantly different. Both $LD_{50}$ and $LC_{50}$ were correlated with TWA, while the $LC_{50}$ was not with STEL. As health indicators, health rating and Emergency Response Planning Guidelines(ERPG) rating as recommended by the National Fire Protection Association(NFPA) and American Industrial Hygiene Association(AIHA) were associated with OELs and reflect the chemical hazards. Conclusions: We found relationships between OEL and chemical information including physicochemical characteristics and toxicological data. The study has an important meaning for understanding present regulatory OELs.

• Journal of Korean Society of Environmental Engineers
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• v.31 no.11
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• pp.947-956
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• 2009

Residual petroleum hydrocarbons after an oil spill may accumulate in the marine benthic ecosystem due to their high hydrophobicity. A lot of monitoring data are required for the estimation of ecosystem exposure to residual petrochemicals in an ecological risk assessment in the affected region. To save time and cost, the environmental exposure to them in the affected ecosystem can also be assessed using a simple food-web bioaccumulation model. In this study, we evaluated residual concentrations of four selected polycyclic aromatic hydrocarbons (phenanthrene, anthracene, pyrene, and benzo[a]pyrene) in a hypothetic benthic ecosystem composed of six species under two exposure scenarios. Body-residue concentration ranged 5~250 mg/kg body depending on trophic positions in an extreme scenario in which the aqueous concentrations of PAHs were assumed to be one-tenth of their aqueous solubility. In addition, bioconcentration factors (BCFs) and bioaccumulation factors (BAFs) were evaluated for model species. The logarithm of bioconcentration factor (log BCF) linearly increased with increasing the logarithm of 1-octanol-water partition coefficient (log $K_{OW}$) until log $K_{OW}$ of 7.0, followed by a gradual decrease with further increase in log $K_{OW}$ without metabolic degradation. Biomagnification became significant when log $K_{OW}$ of a pollutant exceeded 5.0 in the model ecosystem, indicating that investigation of food-web structure should be critical to predict biomagnifications in the affected ecosystem because log $K_{OW}$ values of many petrochemicals are higher than 5.0. Although further research is required for better site-specific evaluation of exposure, the model simulation can be used to estimate the level of the ecosystem exposure to residual oil contaminants at the screening level.