This paper presents a novel Computer Aided Molecular Design (CAMD) methodology for the design of solvents with consideration of environmental impact during the extraction and recovery processes. Throughout the years, CAMD techniques have been widely applied to design novel molecules for various applications, especially solvents. Most of the works in this area are only focusing on designing solvents that can achieve its functionality. However, limited works consider safety, health and environmental impacts of the process in which the solvent is applied. In this work, a quantitative assessment of the total environmental burden for solvent recovery process is incorporated into a single stage CAMD framework. The CAMD formulation includes molecular properties that affect the quantitative assessment of the environmental impact of a process. A multi-objective solvent design framework is then solved using Fuzzy Analytic Hierarchy Process (FAHP) weighting approach to design solvents that satisfy various target properties. With this approach, the generated solvents can simultaneously improve the overall environmental characteristic of a process and give a better balance of performance for a set of predefined properties. To illustrate the proposed methodology, a case study on solvent design for residual oil extraction from palm pressed fibre is presented.

本文提出了一种新颖的计算机辅助分子设计（CAMD）方法，用于在萃取和回收过程中考虑环境影响的溶剂设计。多年来，CAMD技术已广泛应用于设计用于各种应用（尤其是溶剂）的新型分子。该领域中的大多数作品都只专注于设计可以实现其功能的溶剂。但是，有限的工作考虑了使用溶剂的过程对安全，健康和环境的影响。在这项工作中，将溶剂回收过程的总环境负担的定量评估纳入了单阶段CAMD框架。CAMD配方包括影响过程对环境影响的定量评估的分子特性。然后，使用模糊层次分析法（FAHP）加权方法求解多目标溶剂设计框架，以设计满足各种目标特性的溶剂。使用这种方法，生成的溶剂可以同时改善过程的总体环境特征，并为一组预定义的属性提供更好的性能平衡。为了说明所提出的方法，提出了从棕榈压榨纤维中提取渣油的溶剂设计案例研究。生成的溶剂可同时改善过程的整体环境特征，并为一组预定义的属性提供更好的性能平衡。为了说明所提出的方法，提出了从棕榈压榨纤维中提取渣油的溶剂设计案例研究。生成的溶剂可同时改善过程的整体环境特征，并为一组预定义的属性提供更好的性能平衡。为了说明所提出的方法，提出了从棕榈压榨纤维中提取渣油的溶剂设计案例研究。