'neurotoxicity' originates from Greek and Latin-derived elements: Greek 'neûron' (νεῦρον) meaning 'nerve' for the prefix 'neuro-' and Latin 'toxicus' (from Greek 'toxikon') meaning 'poison' for 'toxicity'.

'neurotoxicity' was formed in modern scientific English as a compound of the prefix 'neuro-' (from Greek) and the noun 'toxicity' (from Latin/Greek). The term arose in 20th-century biomedical usage to name the concept of toxic effects on nerves.

Initially the components referred more generally to 'nerve' and 'poisonous quality'; over time the compound came to mean specifically 'harmful or damaging effects of substances on the nervous system'.