Safe and sustainable by design:A computer-based approach to redesign chemicals for reduced environmental hazards

Persistency of chemicals in the environment is seen a pressing issue as it results in accumulation of chemicals over time. Persistent chemicals can be an asset in a well-functioning circular economy where products are more durable and can be reused or recycled. This objective can however not always be fulfilled as release of chemicals from products into the environment can be inherently coupled to their use. In these situations, chemicals should be designed for degradation. In this study, a systematic and computer-aided workflow was developed to facilitate the chemical redesign for reduced persistency. The approach includes elements of Essential Use, Alternatives Assessment and Green and Circular Chemistry and ties into goals recently formulated in the context of the EU Green Deal. The organophosphate chemical triisobutylphosphate (TiBP) was used as a case study for exploration of the approach, as its emission to the environment was expected to be inevitable when used as a flame retardant. Over 6.3 million alternative structures were created in silico and filtered based on QSAR outputs to remove potentially non-readily biodegradable structures. With a multi-criteria analysis based on predicted properties and synthesizability a top 500 of most desirable structures was identified. The target structure (di-n-butyl (2-hydroxyethyl) phosphate) was manually selected and synthesized. The approach can be expanded and further verified to reach its full potential in the mitigation of chemical pollution and to help enable a safe circular economy

A review of bottom-up and top-down emission estimates of hydrofluorocarbons (HFCs) in different parts of the world.

Hydrofluorocarbons (HFCs) are widespread alternatives for the ozone-depleting substances chlorofluorocarbons and hydrochlorofluorocarbons. They are used mainly as refrigerants or as foam-blowing agents. HFCs do not deplete the ozone layer, but they are very potent greenhouse gases, already contributing to global warming. Since 2019 HFCs are regulated under the Kigali Amendment to the Montreal Protocol, which demands reliable emission estimates to monitor the phase-down. Quantification of emissions is performed with two methods: bottom-up from product inventories or data on chemical sales; or top-down, inferred from atmospheric measurements by inverse modelling or interspecies correlation. Here, we review and compare the two methods and give an overview of HFC emissions from different parts of the world. Emission estimates reported by the different methods vary considerably. HFC emissions of developed countries (Annex I) are reported to the United Nations Framework Convention on Climate Change. These bottom-up estimates add up to only half of global emissions estimated from atmospheric data. Several studies with regional top-down estimates have shown that this gap is not owed to large-scale underreporting of emissions from developed countries, but mostly due to emissions from developing countries (non-Annex I). China accounts for a large fraction of the emissions causing the gap, but not entirely. Bottom-up and top-down estimations of emissions from other developing countries that could identify other large emitters are largely unavailable. Especially South America, West-, Central- and East-Africa, India, the Arabian Peninsula and Northern Australia are not well covered by measurement stations that could provide atmospheric data for top-down estimates

Safe and sustainable by design: A computer-based approach to redesign chemicals for reduced environmental hazards

Persistency of chemicals in the environment is seen a pressing issue as it results in accumulation of chemicals over time. Persistent chemicals can be an asset in a well-functioning circular economy where products are more durable and can be reused or recycled. This objective can however not always be fulfilled as release of chemicals from products into the environment can be inherently coupled to their use. In these situations, chemicals should be designed for degradation. In this study, a systematic and computer-aided workflow was developed to facilitate the chemical redesign for reduced persistency. The approach includes elements of Essential Use, Alternatives Assessment and Green and Circular Chemistry and ties into goals recently formulated in the context of the EU Green Deal. The organophosphate chemical triisobutylphosphate (TiBP) was used as a case study for exploration of the approach, as its emission to the environment was expected to be inevitable when used as a flame retardant. Over 6.3 million alternative structures were created in silico and filtered based on QSAR outputs to remove potentially non-readily biodegradable structures. With a multi-criteria analysis based on predicted properties and synthesizability a top 500 of most desirable structures was identified. The target structure (di-n-butyl (2-hydroxyethyl) phosphate) was manually selected and synthesized. The approach can be expanded and further verified to reach its full potential in the mitigation of chemical pollution and to help enable a safe circular economy

Safe and sustainable by design: A computer-based approach to redesign chemicals for reduced environmental hazards

Persistency of chemicals in the environment is seen a pressing issue as it results in accumulation of chemicals over time. Persistent chemicals can be an asset in a well-functioning circular economy where products are more durable and can be reused or recycled. This objective can however not always be fulfilled as release of chemicals from products into the environment can be inherently coupled to their use. In these situations, chemicals should be designed for degradation. In this study, a systematic and computer-aided workflow was developed to facilitate the chemical redesign for reduced persistency. The approach includes elements of Essential Use, Alternatives Assessment and Green and Circular Chemistry and ties into goals recently formulated in the context of the EU Green Deal. The organophosphate chemical triisobutylphosphate (TiBP) was used as a case study for exploration of the approach, as its emission to the environment was expected to be inevitable when used as a flame retardant. Over 6.3 million alternative structures were created in silico and filtered based on QSAR outputs to remove potentially non-readily biodegradable structures. With a multi-criteria analysis based on predicted properties and synthesizability a top 500 of most desirable structures was identified. The target structure (di-n-butyl (2-hydroxyethyl) phosphate) was manually selected and synthesized. The approach can be expanded and further verified to reach its full potential in the mitigation of chemical pollution and to help enable a safe circular economy