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Prediction of the Toxicity of Dimethylformamide, Methyl Ethyl Ketone, and Toluene Mixtures by QSAR Modeling
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  • Prediction of the Toxicity of Dimethylformamide, Methyl Ethyl Ketone, and Toluene Mixtures by QSAR Modeling
  • Prediction of the Toxicity of Dimethylformamide, Methyl Ethyl Ketone, and Toluene Mixtures by QSAR Modeling
저자명
Kim. Ki-Woong,Won. Yong Lim,Hong. Mun Ki,Jo. Jihoon,Lee. Sung Kwang
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2014년|35권 12호|pp.3637-3641 (5 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

In this study, we analyzed the toxicity of mixtures of dimethylformamide (DMF) and methyl ethyl ketone (MEK) or DMF and toluene (TOL) and predicted their toxicity using quantitative structure-activity relationships (QSAR). A QSAR model for single substances and mixtures was analyzed using multiple linear regression (MLR) by taking into account the statistical parameters between the observed and predicted $EC_{50}$. After preprocessing, the best subsets of descriptors in the learning methods were determined using a 5-fold cross-validation method. Significant differences in physico-chemical properties such as boiling point (BP), specific gravity (SG), Reid vapor pressure (rVP), flash point (FP), low explosion limit (LEL), and octanol/water partition coefficient (Pow) were observed between the single substances and the mixtures. The $EC_{50}$ of the mixture of DMF and TOL was significantly lower than that of DMF. The mixture toxicity was directly related to the mixing ratio of TOL and MEK (MLR $EC_{50}$ equation = $1.76997-1.12249{ imes}TOL+1.21045{ imes}MEK$), as well as to SG, VP, and LEL (MLR equation $EC_{50}=15.44388-19.84549{ imes}SG+0.05091{ imes}VP+1.85846{ imes}LEL$). These results show that QSAR-based models can be used to quantitatively predict the toxicity of mixtures used in manufacturing industries.