Donna S. Macmillan

Donna S. Macmillan
Humane Society International · Research and Toxicology

Doctor of Philosophy

About

15
Publications
2,604
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323
Citations

Publications

Publications (15)
Article
Full-text available
The Dermal Sensitisation Thresholds (DST) are Thresholds of Toxicological Concern, which can be used to justify exposure-based waiving when conducting a skin sensitisation risk assessment. This study aimed to update the published DST values by expanding the size of the Local Lymph Node Assay dataset upon which they are based, whilst assigning chemi...
Chapter
Lhasa Limited have had a role in the in silico prediction of drug and other chemical toxicity for over 30 years. This role has always been multifaceted, both as a provider of predictive software such as Derek Nexus, and as an honest broker for the sharing of proprietary chemical and toxicity data. A changing regulatory environment and the drive for...
Article
Full-text available
The CIAO project (Modelling the Pathogenesis of COVID‑19 using the Adverse Outcome Pathway framework) aims at a holistic assembly of knowledge to deliver a truly transdisciplinary description of the entire COVID‑19 physiopathology starting with the initial contact with the SARS‑CoV‑19 virus and ending with one or several adverse outcomes, e.g., res...
Article
Full-text available
Adverse outcome pathways have shown themselves to be useful ways of understanding and expressing knowledge about sequences of events that lead to adverse outcomes (AOs) such as toxicity. In this paper we use the building blocks of adverse outcome pathways—namely key events (KEs) and key event relationships—to construct networks which can be used to...
Chapter
The correlation of chemical structure with physicochemical and biological data to assess a desired or undesired biological outcome now utilises both qualitative and quantitative structure–activity relationships ((Q)SARs) and advanced computational methods. The adoption of in silico methodologies for predicting toxicity, as decision support tools, i...
Article
A decision tree-based defined approach (DA) has been designed using exclusion criteria based on applicability domain knowledge of in chemico/in vitro information sources covering key events 1–3 in the skin sensitisation adverse outcome pathway and an in silico tool predicting the adverse outcome (Derek Nexus). The hypothesis is that using exclusion...
Article
A previously published fragmentation method for making reliable negative in silico predictions has been applied to the problem of predicting skin sensitisation in humans, making use of a dataset of over 2750 chemicals with publicly available skin sensitisation data from 18 in vivo assays. An assay hierarchy was designed to enable the classification...
Article
Dermal contact with chemicals may lead to an inflammatory reaction known as allergic contact dermatitis. Consequently, it is important to assess new and existing chemicals for their skin sensitizing potential and to mitigate exposure accordingly. There is an urgent need to develop quantitative non-animal methods to better predict the potency of pot...
Article
A range of alternative, more environmentally conservative solvents have been evaluated for use within the direct reductive amination reactions of aldehydes using borane-based reductants. The data generated has been used to develop a guide to facilitate replacement of less desirable chlorinated solvents, such as DCE, from these widely used synthetic...
Article
A range of alternative solvents have been evaluated within amidation reactions employing common coupling reagents with a view to identifying suitable replacements for dichloromethane and N,N-dimethylformamide.
Article
Full-text available
Replacement of dichloromethane as the bulk medium within chromatographic purification has been evaluated with a broad range of molecules containing functionality common within Medicinal Chemistry programmes. Analysis of the data set has generated a set of general guidelines to assist in the selection of alternative solvents for CH2Cl2 as the bulk m...
Article
Surface enhanced Raman scattering (SERS) has been used to detect specific pterin molecules at sub-nanomolar concentrations. SERS is fast becoming a widely used technique for the sensitive and specific detection of multiple analytes. The information-rich and concentration-dependent spectra obtained from SERS make the technique ideally placed for hig...

Projects

Project (1)
Project
The CIAO project helps to make sense of the disparate information sources on COVID-19 pathogenesis by applying the Adverse Outcome Pathway (AOP) framework: Knowledge from different disciplines and specialists are being consolidated in a way that is understandable and actionable by relevant stakeholders (e.g. medical professionals, public health officials and policy makers, managers in the healthcare sector, etc.). Moreover, this mechanistic knowledge will be used to develop an understanding of the biological modulating factors that determine different clinical outcomes.