Nitroaromatic　compounds　(NACs)　in　the　environment　can　cause　serious　public　health　and　environmental　problems　due　to　their　potential　toxicity.　This　study　established　quantitative　structure-toxicity　relationship　(QSTR)　models　for　the　acute　oral　toxicity　of　NACs　towards　rats　following　the　stringent　OECD　principles　for　QSTR　modelling.　All　models　were　assessed　by　various　internationally　accepted　validation　metrics　and　the　OECD　criteria.　The　best　QSTR　model　contains　seven　simple　and　interpretable　2D　descriptors　with　defined　physicochemical　meaning.　Mechanistic　interpretation　indicated　that　van　der　Waals　surface　area,　presence　of　C-F　at　topological　distance　6,　heteroatom　content　and　frequency　of　C-N　at　topological　distance　9　are　main　factors　responsible　for　the　toxicity　of　NACs.　This　proposed　model　was　successfully　applied　to　a　true　external　set　(295　compounds),　and　prediction　reliability　was　analysed　and　discussed.　Moreover,　the　rat-mouse　and　mouse-rat　interspecies　quantitative　toxicity-toxicity　relationship　(iQTTR)　models　were　also　constructed,　validated　and　employed　in　toxicity　prediction　for　true　external　sets　consisting　of　67　and　265　compounds,　respectively.　These　models　showed　good　external　predictivity　that　can　be　used　to　rapidly　predict　the　rat　oral　acute　toxicity　of　new　or　untested　NACs　falling　within　the　applicability　domain　of　the　models,　thus　being　beneficial　in　environmental　risk　assessment　and　regulatory　purposes.