• Environmental Analysis Health and Toxicology
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• v.16 no.4
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• pp.189-196
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• 2001

Octanol/water partition coefficients of 52 chemicals were calculated using RP-HPLC estimation method and predicted by computer program, PCHEM. The result showed relationship between literature values and RP-HPLC observed values (relative coefficient r$^2$＝0.916), but the relationship of PCHEM values with literature values was lower than RP-HPLC value (relative coefficient r$^2$＝0.795). The average difference in partition coefficient between the RP-HPLC method and flask-shaking method was log Kow＝0.54, while the average difference between the values predicted form the computer program and flask- shaking method was log Kow = 0.36 Compared to octanol/water partition coefficients by 3 methods (Flask-shaking, RP-HPLC, computer prediction), the octanol/water partition coefficient values based on the flask-shaking method were very similar to the literature values, while the octanol/water partition coefficient values by RP-HPLC method without to consider the dead time, and computer prediction values did not significantly differ with the literature values.

• Applied Biological Chemistry
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• v.40 no.1
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• pp.76-79
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• 1997

Several physicochemical properties such as water solubility, vapor pressure, hydrolysis and octanol/water partition coefficient(Kow) of flupyrazofos, the first organophosphorus insecticide developed in Korea, were measured based on EPA and OECD methods. Water solubility was low showing 0.80 ppm at $25^{\circ}C$ and in hydrolysis study, half-life at $25^{\circ}C$ was 266.5 hr(pH 4.0), 180.0 hr(pH 7.0) and 120.9 hr(pH 9.0) demonstrating instability in alkaline solution. At $40^{\circ}C$ hydrolysis rate was $2{\sim}4$ times higher than that at $25^{\circ}C$. The equation log P=0.673-(1565.4/T) was obtained from vapor pressure experiments at three different temperatures (25, 35, $45^{\circ}C$) and $2.81{\times}10^{-5}$ torr was obtained at $25^{\circ}C$. This value is similar to that of diazinon and 1,000 times lower than that of DDVP suggesting it would not give environmental contamination by volatilization. High log Kow(5.24) was observed and this might result in bioconcentration through food chain. However, its possibility is not likely to be high due to its relatively rapid hydrolysis.

• Applied Biological Chemistry
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• v.40 no.4
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• pp.334-341
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• 1997

In the laboratory experiment, concentration and rate of runoff of 7 pesticides were measured under the simulated rainfall. Total runoff rate of metolachlor, alachlor, chlorothalonil, chlorpyrifos, EPN, phorate and captafol were 57.0, 14.2, 13.2, 7.9, 7.2, 7.1 and 2.8%, respectively, and the average runoff concentrations were 940, 399, 55, 7.0, 9.3, 151 and 7.0 ppb, respectively. Significant relationship was observed between the runoff rate and water solubility in the laboratory experiment(r=0.923). Even though not very high, relatively significant results were obtained in other experimental conditions. Based on the results, runoff rate prediction$[Y=0.2812{\times}10exp(0.261logWS-0.366)+0.3594{\times}10exp(-0.545logKoc+1.747)+0.3594{\times}10exp(-0.362log\;Kow+1.105]$ and conversion equations were calculated to investigate the possibility of estimating runoff rate in the field by natural rain. Calculated runoff rate by conversion equation was similar to experimental result with captafol in the field while 6 times higher result was obtained by the prediction equation. Therefore, those prediction and conversion equations derived from the laboratory experiment data and physicochemical properties of the pesticides could be used for the prediction of field runoff rate of pesticides by natural rainfall.

• Journal of Korean Society of Environmental Engineers
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• v.36 no.8
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• pp.579-587
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• 2014

Various kinds of micro organic pollutants have frequently been detected from a water system. Therefore, it is considered to be very important part in the drinking water treatment system. And the research about removal process and processing efficiency have been being conducted briskly. In this study, the removal efficiency was evaluated using advanced water treatment process and nanofiltration process. The removal efficiency of nanofiltration process was very different according to physical and chemical characteristics of materials. The molecular weight of cutoff was the most influential factor in the removal efficiency. And when pKa value was higher than pH of raw water or Log Kow value was below 2, the removal efficiency of material was decreased. In case of oxidation reaction, the bigger the molecular weight of material was and the more hydrophobic a material was, the less oxidation reaction occurred. And the removal efficiency was decreased. Most unoxidized materials were removed by absorption. And the more actively oxidation reaction occurred by $H_2O_2$, the more absorption reaction increased.

• The Sea:JOURNAL OF THE KOREAN SOCIETY OF OCEANOGRAPHY
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• v.26 no.1
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• pp.37-48
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• 2021

A new high speed rotation type-passive sampling device (HSR-PSD), which can rotate seawater at high speed and absorb easily and quickly the freely dissolved hydrophobic organic contaminants from seawater, was developed and then applied around the Korean Peninsula. Freely dissolved concentrations (Cfree) of polycyclic aromatic hydrocarbons (PAHs) were determined using the HSR-PSD with low density polyethylene (LDPE) sheets as a passive sampler. Furthermore, dissolved concentrations (Cdissolved) of PAHs in seawater were also obtained from high volume water sampling as a conventional method to account for actual bioavailability. When the LDPE sheets were rotated in the HSR-PSD at 900 rpm, PAHs with log KOW 3.4 ~ 5.2 were equilibrated between the LDPE and water in 5 hours. Although the high molecular weight PAHs with log KOW 5.6 ~ 6.8 was expected to be 2 to 30 days to reach the equilibrium, the Cfree of the PAHs at equilibrium could be corrected using performance reference compounds in 5 hours. Meanwhile, the total Cfree of PAHs were from 0.32 to 1.2 ng/L, which were higher than reported values in other oceans, but lower than in coastal water such as estuary, harbor, or shore. A bioavailability from the detected PAHs was highest at the sampling line near the dumping site of the Yellow Sea. Predicted residual concentrations in biota were relatively higher in offshore including the dumping site than in coastal regions.

• 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.

• Environmental Analysis Health and Toxicology
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• v.16 no.3
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• pp.115-120
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• 2001

The predictive screening of various molecular descriptors for predicting cyclooxygenase inhibitor, lipooxygenase inhibitor, leucotriene synthesis inhibitor, leucotriene antagonist activities of Stilbene moieties have been investigated for the application of quantitative structure-activity relationships (QSAR). The biological activities for 36 compounds were computed by the PASS program and molecular descriptors are cited from literatures or calculated, to investigate feasibility of screening relevant descriptors and of their applications among biological endpoints. Fairly good correlations varying from 0.7828 to 0.9032 were obtained using 12 descriptors with 29 Stilbene derivatives and 5 diazo-compounds. Our studies reveal that LogKow, electron density(X), electron density (Y),4th-order valence connectivity and water solubility can be usefully employed to predict biological activities of stilbene derivatives with simple regression models.

• Environmental Engineering Research
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• v.14 no.3
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• pp.186-194
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• 2009

Understanding the environmental fate of human and animal pharmaceuticals and their risk assessment are of great importance due to their growing environmental concerns. Although there are many potential pathways for them to reach the environment, effluents from sewage treatment plants (STPs) are recognized as major point sources. In this study, the removal efficiencies of the 43 selected priority pharmaceuticals in a conventional STP were evaluated using two simple models: an equilibrium partitioning model (EPM) and STPWIN$^{TM}$ program developed by US EPA. It was expected that many pharmaceuticals are not likely to be removed by conventional activated sludge processes because of their relatively low sorption potential to suspended sludge and low biodegradability. Only a few pharmaceuticals were predicted to be easily removed by sorption or biodegradation, and hence a conventional STP may not protect the environment from the release of unwanted pharmaceuticals. However, the prediction made in this study strongly relies on sorption coefficient to suspended sludge and biodegradation half-lives, which may vary significantly depending on models. Removal efficiencies predicted using the EPM were typically higher than those predicted by STPWIN for many hydrophilic pharmaceuticals due to the difference in prediction method for sorption coefficients. Comparison with experimental organic carbon-water partition coefficients ($K_{ocs}) revealed that log KOW-based estimation used in STPWIN is likely to underestimate sorption coefficients, thus resulting low removal efficiency by sorption. Predicted values by the EPM were consistent with limited experimental data although this model does not include biodegradation processes, implying that this simple model can be very useful with reliable Koc values. Because there are not many experimental data available for priority pharmaceuticals to evaluate the model performance, it should be important to obtain reliable experimental data including sorption coefficients and biodegradation rate constants for the prediction of the fate of the selected pharmaceuticals.

• Environmental Analysis Health and Toxicology
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• v.16 no.4
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• pp.223-226
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• 2001

Acetanilide is a High Production Volume Chemical, which is produced about 2,300 tons/year in Korea as of 1998 survey. Most is used as an intermediate for synthesis of pharmaceuticals and dyes. The chemical is one of seven chemicals, which are under the frame of OECD SIDS program sponsored by National Institute of Environmental Research of Korea. Regarding the information on the environmental fate. bioconcentration is one of important factor to estimate the environmental tranfer. However, measurement of bioconcentration needs high expense and time. For this reason, OECD recommends to use BCFWIN model to estimate bioconcentration of organic chemicals, BCFWIN estimates the bioconcentration factor (BCF) of an organic compound using the log octanol-water partition coefficient (Kow) of the compound. Structures are entered into BCFWIN through SMITES (Simplified Molecular Input Line Entry System) notations. The BCFWIN method classifies a compound as either ionic or non-ionic. ionic compounds include carboxylic acids, sulfonic acids and salts of sulfonic acids, and charged nitrogen compounds (nitrogen with a + 5 valence such as quaternary ammonium compounds). All other compounds are classified as non-ionic. In this study, bioaccumulation of acetanilide was estimated using BCFWIN model based on SMIIES notation, chemical name data and partition coefficient as one of environmental fate/distribution of the chemical elements.

• Proceedings of the Korea Society of Environmental Toocicology Conference
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• 2002.10a
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• pp.154-154
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• 2002

Benzoyl peroxide is a High Production Volume Chemical, which is produced about 1,375 tons/year in Korea as of 2001 survey. The substance is mainly used as initiators in polymerization, catalysts in the plastics industry, bleaching agents for flour and medication for acne vulgaris. The substance is one of seven chemicals of which human health and environmental risks are being assessed by National Institute of Environmental Research (NIER) under the frame of OECD SIDS Program. In this study, Quantitative Structure-Activity Relationships (QSAR) is used for getting adequate information on the physical-chemical property and the environmental fate of this chemical. For the assessment of benzoyl peroxide, models such as MPBPWIN for vapor pressure, KOWWIN for octanol/water partition coefficient, HENRYWIN for Henry's Law constant, AOPWIN for photolysis and BCFWN for bioconcentration factor (BCF) were used. These (Q)SAR model programmes were worked by using the SHILES (Simplified Molecular Input Line Entry System) notations. The physical-chemical properties and the environmental fate of benzoyl peroxide were estimated as followed : vapor pressure =0.00929 Pa, Log Kow = 3.43, Henry's Law constant = 0.00000354 atm-㎥/mole at 25 $^{\circ}C$, the half-life of photodegradation = 3 days, bioconcentration factor (BCF) = 92