Theory , guidance and applications on QSAR and REACH

Foreword V R. L. Stevenson, in his masterpiece Strange Case of Dr Jekyll and Mr Hyde, imagined that it was possible to separate the good and evil in man. A chemical potion could reveal the evil side of humankind. At the basis of this work of fantasy there is an ethical issue, merged with the scientific fiction of the revelatory technical device. Modern science is currently working towards the more modest goal of identifying the good and bad nature of chemical substances, with the aim of eventually pinpointing the components which make the chemical toxic. This can be done through so-called QSAR models. The basic hypothesis of a quantitative structure-activity relationship (QSAR) model is that a given property or effect can be put into relationship with the structure of a chemical, which is described by reference to certain parameters. In order to achieve this, we need a good mathematical algorithm as well as suitable ways to describe the chemical. Foreword Foreword VI The e-book on QSAR and REACH: Theory, guidance and applications With this eBook you will learn about the state of the QSAR art. This book composed of three parts: The first will address the scientific aspect of modelling. Then we will examine some practical cases. Finally, we will discuss the possible applications of QSAR with particular attention to the REACH legislation. Other than the scientific issues, we will refer to the debate on the suitable and appropriate use of these models for specific applications, and thus we will also deal with regulatory, political, and cultural matters. The actors interested in the use of QSAR models are diverse, with different backgrounds, opinions, and interests. Thus, the acceptance and broad application of QSAR models are not solely related to the statistical power of a model. This eBook aims to give you tools to evaluate when QSAR models can help further the goal of protecting health and the environment. VII ORCHESTRA We acknowledge the EC project ORCHESTRA. The EC funded ORCHESTRA project (2009-12) to promote a wider understanding, awareness and appropriate use of in silico methods. The project team included chemists and social scientists. We interacted directly and online with a range of organisations and individuals. The ORCHESTRA project made a contribution to good practice and regulation by bringing together EU research on in silico methods and practical experience of their use. Our web portal is a central information resource. It …