The Integrated Use of Models for the Properties and Effects of Chemicals by means of a Structured Workflow

Abstract

AbstractThis paper reviews the applicability of different types of non‐testing methods and in silico tools in the framework of a structured workflow that aids their exploitation for the prediction of properties that contribute to hazard and risk assessments of chemicals. These properties include basic physicochemical properties, metabolic and environmental fate, and ecological and health effects of chemicals. The workflow for the use of methods comprises a structured sequence of operations that integrates the functionalities of a wide array of in silico tools. The workflow could be used for in‐house decision making (e.g. screening the properties of potential drugs and commercial chemicals) as well generating data required in regulatory submissions. The general workflow presented here is intended to broadly applicable to all endpoints and different regulatory frameworks, including the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) legislation in the European Union (EU). The general framework can be adapted to meet the needs of specific chemicals, endpoints and regulatory purposes. This review is one of a series of minireviews in this journal.