Integration of safety and health assessment in formulated product design framework

Abstract

Consumers are commonly exposed to numerous chemical ingredients found in various formulated products that may cause safety and health hazards. Presently, there are limited systematic tools are presented to assess the safety and health effects of the chemical ingredients in formulated products. Therefore, the safety and health assessment of ingredients contained in products should be performed in the early stage of product design. This is to avoid the need to redesign the products at the final stage. This research purposed the integration of safety and health assessment in formulated product design framework. Firstly, the design of formulated product ingredients with the integration of safety and health aspects by the computer-aided molecular design (CAMD) technique is presented. In CAMD, a set of target properties are identified in terms of molecular physical and thermodynamic properties to ensure that the designed molecules can achieve the product functionalities. In this thesis, the aspects of safety and health are emphasised by considering them as design objectives in CAMD technique along with the product functionalities. Secondly, an index-based safety and health assessment known as product ingredient safety and health index (PISHI) was proposed to estimate the severity of the hazards of ingredient candidates. New inherent safety and health sub-indexes were introduced to improve the established safety and health hazards needed in formulated product design. Basically, the inherent safety and health sub-indexes are assigned with a score, based on the degree of the potential hazards. A higher score refers to the higher safety and health hazards, and vice versa. The basic toxicology information of the ingredients is required in PISHI. Thirdly, another safety and health assessment was proposed known as product ingredient exposure index (PIEI) to estimate the extent of risks of the ingredient candidates via dermal and inhalation exposure routes. Four case studies on formulated products including paint, detergent, sunscreen and eye cream are presented. The design of formulated product ingredients for paint formulation shows that the solvent mixtures candidates possess adequate short evaporation time with low content of volatile organic compound to reduce the health effects. The applicability of the PISHI and the PIEI in the formulated product design framework is presented in the new design of detergent formulation. The high hazards ingredient candidates in detergent formulation were eliminated based on the scores from PISHI and PIEI. Furthermore, the applicability of the PISHI and the PIEI in identifying the high hazard and risk chemical ingredients has was validated using the existing sunscreen formulation. The chemical ingredient in the sunscreen formulation, vitamin A received high hazard score and was eliminated by the PISHI. This is in agreement with the banning of vitamin A in sunscreen products by European union. Finally, the screening of ingredient candidates by the PISHI and the PIEI was proven by experimental testing where ingredients in the design of eye cream formulation showed good product performance and simultaneously possessed low safety and health risks. The safety and health assessment was integrated into the formulated product design framework, hence, contributing as systematic decision-making tool. This proposed assessment ensures that all ingredient candidates are the ones that have the desirable properties and simultaneously reduce the potential safety and health hazards to consumer.