• Proceedings of the PSK Conference
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• 2003.10b
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• pp.215.3-216
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• 2003

Eupatilin is a major active component of Stillen\ulcorner(Artemisia Herba Extract) having a potent antigastritic effect. We investigated the physical properties of eupatilin using high performance liquid chromatography. Solubility, stability & partition coefficient of eupatilin were investigated. pH-stability of eupatilin was examined over the broad range through pH1-9 at 37$^{\circ}C$ & it has good stability above the broad range pH. The solubility of eupatilin was extremely low but the value of logP was more than 2. Also, a high performance liquid chromatographic method was developed for the determination of eupatilin in rat plasma. (omitted)

• KSBB Journal
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• v.11 no.2
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• pp.193-200
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• 1996

In molecular biology, type-II restriction endonuclease, which specifically recognize and cleave DNA at a limited number of sites, have been exploited as a means of characterizing DNA fragments, DNA mapping for genetic engineering. Type-II restriction endonucleases have been found to modulate their substrate specificity under modified conditions such as extreme pH, ionic strength, high enzyme concentration, substitution of metallic cofactors or addition of organic solvents. This study was initiated to investigate the modification of recognition specificity of BamHI according to the different pH and organic solvent under the given buffer condition. The specificity of BamHI is highly depends on the presence of hydrophobicity (LogP: partition coefficient) and pH of reaction solution. The specificity of BamHI is changed in range of LogP -1.03∼-1.35(at pH 7.5), -1.03∼-2.5 (at pH 8.0), -0.75∼-0.25(at pH 8.5), 0.32∼-2.5(at pH 8.9), respectively. Alteration of specificity appears in lower concentration of organic solvent when the reaction occurs in more alkali pH. For example, in DMSO solution, alteration of specificity appears in 20% concentration at pH 7.5 but in 4% concentration at pH 8.9.

• Journal of the Korean Chemical Society
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• v.53 no.3
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• pp.325-334
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• 2009

Many bacteria that are capable to tolerate and degrade organic solvents have been isolated from seawater. However, their roles in the biodegradation of organic solvents in the marine environment have remained unknown. Aeromonas hydrophila IB$B_{ct4}$, isolated from Constanta seawater, was able to tolerate and degrade different organic solvents. Toluene, styrene, xylene isomers, ethylbenzene, with the logarithm of the partition coefficient in octanol-water mixture (log $P_{ow}$) between 2.64 and 3.17, were more toxic for bacterial cells, compared with propylbenzene, n-hexane, n-heptane, with log $P_{ow}$ between 3.69 and 4.39. There were revealed cellular and molecular modifications induced by organic solvents to Aeromonas hydrophila IB$B_{ct4}$. The study of cellular and molecular modifications induced by different organic solvents showed a complex response of bacterial cells to the presence of organic solvents in the culture media.

• Korean Chemical Engineering Research
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• v.61 no.4
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• pp.523-541
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• 2023

As accessibility to 3D printers increases, there is a growing frequency of exposure to chemicals associated with 3D printing. However, research on the toxicity and harmfulness of chemicals generated by 3D printing is insufficient, and the performance of toxicity prediction using in silico techniques is limited due to missing molecular structure data. In this study, quantitative structure-activity relationship (QSAR) model based on data-centric AI approach was developed to predict the toxicity of new 3D printing materials by imputing missing values in molecular descriptors. First, MissForest algorithm was utilized to impute missing values in molecular descriptors of hazardous 3D printing materials. Then, based on four different machine learning models (decision tree, random forest, XGBoost, SVM), a machine learning (ML)-based QSAR model was developed to predict the bioconcentration factor (Log BCF), octanol-air partition coefficient (Log Koa), and partition coefficient (Log P). Furthermore, the reliability of the data-centric QSAR model was validated through the Tree-SHAP (SHapley Additive exPlanations) method, which is one of explainable artificial intelligence (XAI) techniques. The proposed imputation method based on the MissForest enlarged approximately 2.5 times more molecular structure data compared to the existing data. Based on the imputed dataset of molecular descriptor, the developed data-centric QSAR model achieved approximately 73%, 76% and 92% of prediction performance for Log BCF, Log Koa, and Log P, respectively. Lastly, Tree-SHAP analysis demonstrated that the data-centric-based QSAR model achieved high prediction performance for toxicity information by identifying key molecular descriptors highly correlated with toxicity indices. Therefore, the proposed QSAR model based on the data-centric XAI approach can be extended to predict the toxicity of potential pollutants in emerging printing chemicals, chemical process, semiconductor or display process.

• Journal of Korean Society on Water Environment
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• v.20 no.3
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• pp.296-300
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• 2004

The rejection properties of 6 aromatic pesticides were evaluated by a continuous flow system equipped with a hollow fiber NF membrane. Different from the separation experiment of batch cell, the rejection and the removal could be calculated exactly because the concentration of feed, permeate and retentate was separately obtained. The lowest and the highest rejection were found in carbaryl(54.8%) and methoxychlor(99.2%), respectively, and the removals were always shown higher than rejections. This may be caused by some reasons such as the solute adsorption on the membrane, the variation of feed concentration. Although molecular weight, molecular width regarded as solute characteristics and log P(n-octanol/water partition coefficient) as hydrophobicity could be applied to explain the rejection property, these factors should be considered together for better analysis. According to the higher relationship between log B(solute permeability) and molecular weight, it was revealed that the solute separation with this membrane was influenced more by molecular weight.

• Journal of Environmental Health Sciences
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• v.20 no.4
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• pp.80-89
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• 1994

It was reported that BCF's (Bioconcentration Factor) on Carbaryl and BPMC in concentration of 1, 2, 5 and 10 ppm, previously. Carassius auratus(goldfish) was chosen as test organism. Carbamates in fish and in test water were extracted with n-hexane and acetonitrile. GC-ECD was used to detecting and quantitating of Carbamates. Also, partition coefficients were determined with Stir flask method. To evaluate environmental toxicological profiles of tested compounds, experimental concentration were 0.05, 0.1 and 0.5 ppm in contrast to previous report. It was considered that higher BCFs of BPMC due to its higher partition coefficient compared to Carbaryl. The obtained results were as follows: 1. It was possible to determine short term BCF of Carbaryl and BPMC through relatively simple procedure in environmental concentrations. 2. BCF$_3$ of Carbaryl in concentration of 0.05, 0.1 and 0.5 ppm were 4.666 $\pm$ 0.002, 3.622 $\pm$ 0.004, 1.200 $\pm$ 0.002 and BCF$_5$ were 3.897 $\pm$ 0.005, 4.219 $\pm$ 0.017 and 1.186 $\pm$ 0.054, respectively. In the case of BPMC in same condition, BCF$_3$ were 4.077 $\pm$ 0.014, 4.900 $\pm$ 0.005, 4.750 $\pm$ 0.009 and BCF$_5$ were 3.465 $\pm$ 0.010, 4.612 $\pm$ 0.011 and 4.075 $\pm$ 0.012, respectively. 3. Carbaryl concentration in fish extract was increased as increasing test concentration, but BCF were decreased as prolonging test period, especially dropped at 0.5 ppm. 4. In the case of BPMC, BCF were decreased as increasing test concentration, but the concentration in fish extract of 3-day test group was slightly higher than that of 5-day test group. 5. Higher BPMC concentration in fish extract was due to its higher partition coefficient to compared with Carbaryl. 6. Determined logP of Carbaryl and BPMC were 2.200 and 3.180. But the calculated BCF using suggested equation was so different that predict BCF. It is suggested that BCF's of Carbamates have to be determined by experiment.

• Applied Biological Chemistry
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• v.40 no.1
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• pp.71-75
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• 1997

Important physicochemical properties of captafol [N-(1,1,2,2-tetrachloro-ethylthio)cyclohex-4-ene-1,2-dicarboximide], water solubility, vapor pressure, hydrolysis and octanol/water partition coefficient(Kow) were measured based on the standard EPA and OECD methods. Water solubility of the chemical was 2.24 ppm at $25^{\circ}C$. Half-life by hydrolysis at $25^{\circ}C$ in the buffer solution of pH 3.0, pH 7.0, and pH 8.0 was 77.8 hr, 6.54 hr and 0.72 hr, respectively, demonstrating instability in alkaline solution. The half-life in acid condition was not significantly different by temperature change, however, that in neutral or alkaline solution became shorter at $40^{\circ}C$. Hydrolysis study with a reference compound, diazinon, proved that the experimental method of the present study is reliable. Vapor pressure of captafol, $8.27{\times}10^{-9}$ torr at $20^{\circ}C$, was calculated from the equation, log P=6.94-(4401.6/T) plotted on the experiment results under different temperature conditions, 40, 50, and $60^{\circ}C$. pressure of captafol, the contamination of captafol would not happen easily in environment by vaporization. High Kow value of 1,523 was observed and this might result in bioconcentration through food chain when captafol was exposed. However, affecting human health through aquatic bioaccumulation is not likely to occur due to its rapid hydrolysis in the environment.

• Journal of the Korean Geotechnical Society
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• v.15 no.5
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• pp.241-257
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• 1999

Subsurface contamination of industrial hazardous organic substances is a serious social issue. Decomposing the hydrophobic organic compounds in the subsurface is technically difficult and the compounds can last as long-term contaminant sources of groundwater once they are sorbed on the soil. Although the danger of contaminated subsurface has long been recognized little was known about the effective remediation technique. Focusing on the remediation of the p-Cresol and 3, 5-Dichlorobiphenyl among subsurface contaminants, this paper studies the surfactant-enhanced desorption technique. Nonionic surfactant(Triton X-100) and anionic surfactant(SDS ) were used as desorbing solvents for extracting organic compound sorbed on soil particles. Sorption characteristics of soils and organic compounds were analyzed and the applications of surfactant solution were studied through batch tests and the flexible-wall permeameter tests. As a result of the sorption isotherm tests, a log-log linear relation was obtained between the linear-partition coefficient, $K_p$ and the octanol-water partition coefficient, $K_{ow}$ of each organic compound. The result of the batch test also showed that Triton X-100 at 0.5% of solution desorbs the 3, 5-Dichlorobiphenyl 28 times more than the water in the batch tests. The surfactant-enhanced subsurface remediation technique becomes more effective when the contaminants are hydrophobic and hard to be decomposed.

• Journal of Pharmaceutical Investigation
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• v.35 no.2
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• pp.71-74
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• 2005

The aim of this study was to analyze characteristics of the barrier function of excised porcine buccal mucosa to the test compounds, estradiol, propranolol HCI, melatonin, and mannitol with a wide range of partition coefficient values. The permeability of melatonin was measured through frozen, stored, and fresh porcine buccal mucosa to examine the impact of storage conditions on the permeability of porcine buccal mucosa. The results demonstrated that the ex vivo permeability of the porcine buccal mucosa was greater for more lipophilic solutes, which was consistent with a series of molecules transported by passive transepithelial diffusion. The melatonin permeation profiles through frozen, stored, and fresh mucosa illustrated that damage was incurred by the freezing process of the mucosal tissue, leading to loss of the barrier function and thereby an increased permeation coefficient. It can be observed that the influence of compound lipophilicity on the association of the compounds with buccal mucosa was clear. The relationship between permeation coefficient and Log P values for the four compounds investigated demonstrated a proportional relationship, further confirming the importance of the lipophilicity of a compound to permeate the buccal mucosa. These results showed that the ex vivo porcine buccal mucosa model is a suitable tool to screen oral mucosal permeability.

• Journal of Korean Society for Atmospheric Environment
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• v.31 no.6
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• pp.548-561
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• 2015

Atmospheric concentrations of polychlorinated dibezo-p-dioxins and furans (PCDD/Fs) were investigated at urban-residential (Group I: Suwon, Guri and Goyang), industrial (Group II: Ansan, Siheung and Bucheon), urban-rural mixed (Group III: Yangju, Pocheon and Dongducheon) and rural regions (Group IV: Yangpyeong) in Gyeonggi-do from February 2012 to November 2012 quarterly. The concentrations of PCDD/Fs ranged from 0.018 to $0.109pgTEQm^{-3}$ in Group I (mean value: $0.061pgTEQm^{-3}$), 0.059 to $0.367pgTEQm^{-3}$ in Group II (mean value: $0.179pgTEQm^{-3}$), 0.072 to $0.836pgTEQm^{-3}$ in Group III (mean value: $0.334pgTEQm^{-3}$) and 0.014 to $0.066pgTEQm^{-3}$ in Group IV (mean value: $0.034pgTEQm^{-3}$), respectively. In spite of the less PCDD/F emission sources than Group II (industrial regions), the level of PCDD/Fs in urban-rural mixed area showed the highest values with high fluctuation. It's likely that the Group III was affected by fugitive emissions such like biomass burning and unregulated open burning. The mean contribution of particle phase to total PCDD/F concentration was above 83% because most of PCDD/F congeners were partitioned into particle phase. We evaluated their gas-to-particles equilibriums with the regression between the particle-gas partition coefficient, $K_P(m^3{\mu}g^{-1})$ and corresponding subcooled liquid vapor pressure ($P_L$). The logarithm-$K_P$ of PCDD/Fs was poorly correlated with $P_L$ at low ambient temperature (below $10^{\circ}C$) and the slope (m) values for log-log plots of the $K_P$ vs. $P_L$ was steeper in the Group 2 and Group 3 than residential area. It implies that the slope values were likely influenced by both the direct emission source of PCDD/Fs and ambient temperature.