• Environmental Analysis Health and Toxicology
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• v.16 no.3
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• pp.139-142
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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, and the chemical is one of seven chemicals of which human and environmental risk are being assessed by National Institute of Environmental Research under the frame of OECD SIDS program. The Atmospheric Oxidation Program for Microsoft Windows (AOPWIN) is used to estimates the rate constant for the atmospheric, gas－phase reaction between photochemically produced hydroxyl radicals and organic chemicals. It is also used to estimates the rate constant for the gas－phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half－lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone. AOPWIN requires only a chemical structure to make these predictions. Structures are entered into AOPWIN by SMILES (Simplified Molecular Input Line Entry System) notations. In this study, one of environmental fate/distribution of the chemical elements, photodegradation of acetanilide was estimated using AOPWIN model based on SMILES notation and chemical name data.

• 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