Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds

•Assessment of antiknock compounds is needed in light of the new engine requirements.•A holistic approach is designed for high-throughput screening of aniline-like compounds.•Physicochemical factors, radical reactivity and environmental and toxicological risks are evaluated.•In some instances RON enhancements of 3 units have been found for gasoline EN-228 Efitec 98.•Few aniline derivatives are selected according to their impact on both RON changes and safety index.