Development of prediction system of vapor-liquid equilibria for multicomponent organic solvents in the workplaces using CHEMCAD

2019 Fiscal Year Final Research Report

• Project/Area Number: 17K09178
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Hygiene and public health
• Research Institution: University of Occupational and Environmental Health, Japan
• Principal Investigator: Ishidao Toru 産業医科大学, 産業保健学部, 講師 (90212901)
• Project Period (FY): 2017-04-01 – 2020-03-31
• Keywords: 混合有機溶剤 / 気液平衡関係 / 平衡蒸気濃度 / リスク管理 / 非理想性 / ラウール則 / UNIFACモデル / CHEMCAD

Outline of Final Research Achievements

In this study, the vapor-liquid equilibrium (VLE) for multicomponent organic solvents in the workplaces is estimated by introducing the activity coefficients, which are calculated with the UNIFAC (Universal Quasichemical Functional Group Activity Coefficient) model by using CHEMCAD and macro in EXCEL. First, the VLE (1176 systems) for 47 organic solvents in Ordinance on Prevention of Organic Solvent Poisoning and in Ordinance on Prevention of Hazards due to Specified Chemical Substances (Industrial Safety and Health Law, in Japan) were organized. The results of this study suggest that about 50% of the VLE of two-component systems used in the workplaces nationwide in Japan can be estimated, and the method in this work would be expected to perform risk assessment of organic solvent.

Free Research Field

労働衛生工学

Academic Significance and Societal Importance of the Research Achievements

リスクアセスメントが義務化された有機溶剤を対象にUNIFACモデルの適用の可能性を検討した。その際、CHEMCADとエクセルのマクロを利用し、多数の混合有機溶剤の気液平衡関係を迅速に計算可能なプログラムを開発した。本研究で開発した計算システムを用いれば、混合有機溶剤の気液平衡関係の非理想性を迅速に計算でき、容易に視覚化できることが確認された。また、今後新たな化学物質が追加された場合、その化学物質との非理想性を迅速に計算可能であることが示唆された。