How could cheminformatics be utilized for greener petrochemical processes?

news · 9 years ago
by Krisztián Niesz

Global warming is a major issue and preserving the environment is becoming an enormous challenge, questions arise: How come cheminformatics has not been fully applied to help reseachers in finding less polluting, less toxic chemicals or replacing currently practiced chemical processes which have significant environmental impact? How come cheminformatics in petrochemistry is still in its infancy comparing to pharma where it is a well-established approach, producing a large variety of well-maintained and continuously evolving tools? Even the entry for Wikipedia reflects this bias, defining cheminformatics as in silico techniques that are used in pharmaceutical companies in the process of drug discovery. Does this mean that the two somewhat related fields of chemistry are so different from each other after all that software designed for one cannot be used in the other? And finally there is the title question ‘How could cheminformatics be utilized for greener petrochemical processes?’ seeking an answer.

On the one hand, if we were about to compare the different sectors of chemical business we would see that basic chemicals, which includes bulk petrochemicals, polymers, intermediates, inorganics, fertilizers, etc., are to cover about the same size of market as the pharma sector (35% and 30%, respectively). From this I think we are not far from the truth by concluding that probably both industries would need this computational support equally.

Global business of chemistry by sectors

On the other hand, if we think about it, cheminformatics already has much to offer to petrochemical companies such as using integrated applications with analytical instruments, computational toxicity predictors, predictive modeling software, and tools for streamlining and automating processes from R&D through manufacturing, all used by other sectors. Handling huge volumes of data and keeping safety standards should also not be a problem here, since big pharma already deals with hundreds of thousands of compounds during library design and high throughput screening (HTS) processes and an oil company would be more likely be working with scales of magnitude smaller sets.

If this is all true and relevant software is available then why are researchers in the oil industry still struggling with Excel spreadsheets during their everyday work, and not just for reporting? Perhaps they are not aware that other tools exist, or more likely the answer is that there were no forces for change which could in turn drive the improvement and adoption of modern approaches. Well, there is now! As discussed at the Global Chemical Industry Sustainability Summit in Brussels earlier this year, there is a huge driving force for companies to adopt sustainable business models that prescribe no negative impact on the environment both on global and local scale, and respects the TBL triple bottom line (people, planet, profit). This is true for all the chemical companies, but in particular for the petrochemical industry because it has arguably the biggest effect on the environment and therefore is questioned from most directions. And the change has to come soon. Experts have agreed that current practice by most companies, namely the incremental reduction of their environmental footprint, will fail in the face of the experienced drastic economic changes (Chemical Makers Grapple With Sustainability by Alex Scott, C&EN, Volume 90, issue 39, pp. 22-24.).

How can we, cheminformaticians, help in this process? Expanding our reach to the petrochemical industry and partnering with companies already in the sector to increase the cheminformatics capabilities of their products would be a good first step. Adding new tools to our portfolio which demonstrate how researchers can arrive at better decisions more quickly would also be key. For example, one such tool that is currently missing from selection that cheminformatics could offer, although developments exist in early phases (check out Ecoscale, a semiquantitative tool to help researchers in the synthesis method selection process - Beilstein J. Org. Chem. 2006, 2, No. 3. doi:10.1186/1860-5397-2-3), would help researchers to select and / or design chemical reactions based on economic and ecological parameters to minimize the environmental footprint of the process, similarly it would also serve for scaling up processes from the laboratory to pilot or plant scale. Another potential target to improve on would be current Laboratory Information Management Systems (LIMSs) which should be upgraded to meet the increasing number of requests from rigorous product testing through real-time process monitoring.

Finally we can’t pass by the European Community’s initiative called REACH, which stands for Registration, Evaluation, Authorization and Restriction of Chemical substances, aiming to provide guidance in design, and usage of innovative processes to protect human health and the environment. Cheminformatics definitely has a long-awaited momentum here and if a successful and a synergetic relationship between providers and users can be setup, this relationship could serve as an example for other countries outside of EU. Until then we should continue to look for the opportunities and work hard while keeping the ability to preserve our heritage in front of all measures.