Moving Towards Predictive Toxicology - A Systems Biology Approach

Human health and the environment are at risk of being exposed to a large number of hazardous chemicals each day. Unfortunately, many of these chemicals have no or little recorded toxicity information. Predictive toxicology aims to provide tools and methodologies to address this issue. In combination with systems biology approaches these can provide a powerful toolbox for understanding the impact of chemicals on biological species. The work presented within this thesis demonstrates the e ectiveness of such approaches in the context of industrial and environmentally relevant species. More specifically we focus on characterization of a general toxicity mechanism in Rattus norvegius and Daphnia magna as well as for the first time demonstrate that the transcriptional response of D. magna is predictive not only of chemical class but also of measured toxicity. We also show that inclusion of pathwaylevel information can increase biological interpretability in non-model species. Lastly, we provide evidence supporting the application of reverse engineering methodologies in the context of identifying adverse outcome pathways in Pimephales promelas, an environmentally relevant species. Ultimately, our results have shown that these approaches can provide highly relevant information in model and non-model species. Further development building on these results could potentially lead to improvements in risk assessment and environmental monitoring

Benchmarking Ab Initio Computational Methods for the Quantitative Prediction of Sunlight-Driven Pollutant Degradation in Aquatic Environments

Understanding the changes in molecular electronic structure following the absorption of light is a fundamental challenge for the goal of predicting photochemical rates and mechanisms. Proposed here is a systematic benchmarking method to evaluate accuracy of a model to quantitatively predict photo-degradation of small organic molecules in aquatic environments. An overview of underlying com- putational theories relevant to understanding sunlight-driven electronic processes in organic pollutants is presented. To evaluate the optimum size of solvent sphere, molecular Dynamics and Time Dependent Density Functional Theory (MD-TD-DFT) calculations of an aniline molecule in di↵erent numbers of water molecules using CAM-B3LYP functional yielded excited state energy and oscillator strength values, which were compared with data from experimental absorption spectra. For the first time, a statistical method of comparing experimental and theoretical data is proposed. Underlying Gaussian functions of absorption spectra were deconvoluted and integrated to calculate experimental oscillator strengths. A Matlab code written by Soren Eustis was utilized to decluster MD-TD-DFT results. The model with 256 water molecules was decided to give the most accurate results with optimized com- putational cost and accuracy. MD-TD-DFT calculations were then performed on aniline, 3-F-aniline, 4-F-aniline, 3-Cl-aniline, 4-MeOacetophenone, and (1,3)-dimethoxybenzophenone with CAM-B3LYP, PBE0, M06-2X, LCBLYP, and BP86 functionals. BP86 functional was determined to be the best functional. Github repository: https://github.com/eustislab/MD_Script

Chemical Information Bulletin

Periodic supplement for "the regular journals of the American Chemical Society," containing annotated bibliographies of chemical documentation literature as well as information about meetings, conferences, awards, scholarships, and other news from the American Chemical Society (ACS) Division of Chemical Literature

Redefining Leadership in the Age of the SDGs: Accelerating and Scaling Up Delivery Through Innovation and Inclusion

In 2015 the United Nations adopted seventeen Sustainable Development Goals (SDGs) to promote prosperity while protecting the environment. Our research examines how the SDGs, considered the grandest vision for sustainable development for the world, can be accelerated by ambitious leaders in the field of innovation. Through careful selection based on the type of industry, scale, impact, and diversity, we study a cohort of bold leaders who are shaping a brave new world. In turn, the urgent charge of the SDGs provides a platform and an innovation lab to incubate new ideas for inclusion and technologies

A qualitative investigation of the role of digitalization in transforming the business model and improving the performance of Petroliam Nasional Berhad (Petronas) in Malaysia

Digitalization is at the epicenter of the oil and gas industry's business models. It has reshaped the business landscape of global energy companies by transforming the business into a digital model with technology platforms to increase overall sales, branding, and market presence. Unfortunately, the current studies do not sufficiently investigate the role of digitalization in the oil and gas industries. There are gaps to be filled in the business model that has been infused with digitalization to improve business performance. Thus, this study aims to explore the roles of digitalization on the business model referencing Business Model Canvas and the performance of the PETROLIAM NASIONAL BERHAD (PETRONAS) from a strategic management perspective. The researcher chooses the qualitative research design by exploring a case study approach to get the study's research questions and objectives. The researcher conducted semi-structured interviews with eight (8) executive leaders of the PETRONAS group of companies representing various business streams within PETRONAS. The data were transcribed and analyzed using the themes and subthemes. The findings revealed that the business model positively influences PETRONAS’s performance. In this first theme, most participants stated that the business model enables PETRONAS to meet its targets, increase revenue, and minimize impairments. The second theme focused on the importance of the business model infused by digitalization on PETRONAS’s business performance, leading to three subthemes: efficient, competitive, and optimize, where digitalization may help PETRONAS generate new revenue streams. It also enables sustainable business by leveraging digitalization, redirecting resources to other value-added activities, and transparency. In short, most participants said that digitalization had improved PETRONAS' business performance, as reflected in their financial year 2020 and 2021 reports. PETRONAS's single unified business model was the final theme, which spawned three (3) subthemes focusing on environmental, socio-economy, and health and safety. These subthemes indicated that PETRONAS should incorporate ecological, socio-economy, and health and safety elements into its business model to ensure its sustainability. Aside from that, most participants also cited that culture, change, and digitalization act as enablers and catalysts to the business model in propelling PETRONAS's performance to greater heights where it creates an innovative and strategic workforce. The outcomes of this study contributed to various ways to theoretical ideas. Understanding and identifying the post-digitalization infusion and its roles contribute significantly to the formulation of a single unified business model for PETRONAS’ performance by highlighting the critical elements that PETRONAS must consider and the business model building blocks. On the other side, this research had practical ramifications since the conceptual framework produced according to the results was used to propose a single unified business model for improved business performance

The Neganthropocene

In the essays and lectures here titled Neganthropocene, Stiegler opens an entirely new front moving beyond the dead-end “banality” of the Anthropocene. Stiegler stakes out a battleplan to proceed beyond, indeed shrugging off, the fulfillment of nihilism that the era of climate chaos ushers in

Chemical Information Bulletin

Created as a supplement for "the regular journals of the American Chemical Society," this publication contains annotated bibliographies of chemical documentation literature as well as information about meetings, conferences, awards, scholarships, and other news from the American Chemical Society (ACS) Division of Chemical Information (CINF)