Abstract Per- and polyfluoroalkyl substances, commonly known as PFAS, are a group of thousands of synthetic chemicals manufactured since the 1940s [1, 2]. Their carbon-fluorine bonds, among the strongest single bonds in organic chemistry, with a bond dissociation energy of approximately 485 kJ/mol [3], make them exceptionally resistant to heat, Read more
ABSTRACT In the regulatory field, new hazard classes are emerging, notably persistent, mobile, and toxic (PMT) substances, which are of increasing concern due to their potential risks to aquatic environments. PMT substances are classified similarly as persistent, bioaccumulative, and toxic (PBT) substances. According to UBA guidance, a substance is considered Read more
What is your impression: Do you think that we know every hazard of all chemical substances used anywhere in our daily lives? I guess you can imagine that this is not the case, meaning we neither fully know how many of the chemicals we use behave in the environment nor Read more
After almost 3 years living with Covid-19, we have now extended the Covid Invasion game with new virus variants, just like we know it from real life. This makes the game more difficult and thrilling during playing. Here are the new virus variants implemented: All of the new three virus Read more
Since I am quite new to Machine Learning (ML), I was inspired by the application of ML on a huge variety of different data. One example that caught my eye was the heart failure prediction dataset[1] and the Python code[2] for the stroke data, both dataset and code found on Read more
Today we luckily have a lot of open scientific databases readily available on the web which are packed with a lot of valuable chemical information. In my case, I recently had the task to collect thousands of SMILES codes of various chemical substances in a swift and pragmatic manner. For Read more
Following up my last article about retrieving data from the IUCLID 6 database[1] with Python, I have developed another Python script for pulling out IUCLID 6 substance file data via the IUCLID 6 REST API[2]. The endpoint in scope is ‘Short term toxicity to fish’, referring to IUCLID 6 chapter Read more
The standard database for preparing and submitting REACH dossiers to ECHA is the IUCLID 6 database[1]. Thus, each chemical company using this database has a dataset of hundreds or even thousands of substance files available which can be accessed batch-wise via the IUCLID 6 REST API[2]. Here, I have written Read more
In this article, the prototype of a SMILES-based portfolio screening tool completely written in Python using the libraries pandas, rdkit and tkinter is presented. This tool supports regulatory group entry screenings of chemical substances based on its structural similarity to regulated chemical substances. This structure-based screening can be of additional Read more
You might know the game ‘Space Invaders’ developed in the late 70s by the software company Taito where you fly a starship and shoot all those bad aliens invading from space. (https://www.mobygames.com/game/space-invaders-anniversary). Well, during the Covid-19 pandemic, we have thought about modifying this idea of a ‘shoot ‘em up’ Read more