Background: Neurotransmitters could be used as excellent predictors for oxidative stress products assessment. Acrylonitrile (ACN) is a common material used in the industry for the production of plastics, synthetic rubber, resins, fibers, adhesives, and chemical intermediates. However, it may affect the nervous system, neurotrans mitter disruption, organs toxicity, protein and DNA damage through propagation of oxidative stress. Objective: This study aimed to provide equations for predicting the levels of oxidative stress products resulting from acrylonitrile exposure as a model of oxidation reaction stimulation in rats. In addition, astaxanthin (ASTX) protective potential against acrylonitrile toxicity is evaluated. Methods: Fifty rats were divided equally into five groups according to experimental design. Brain neurotransmitters, LDH, antioxidants, and oxidative stress markers were assessed. Furthermore, multiple regression analysis was used to design the desired equations. Results: Multiple regression analysis was employed to develop predictive equations for oxidative stress markers based on neurotransmitter levels and lactate dehydrogenase activity. The generated models demonstrated a significant relationship between oxidative damage indicators and key biochemical parameters. The predictive equations were as follows 8OHdG = 333.77 - 159.21 × DOP + 0.07 × LDH, PC = 6.88–6.98 × NE + 0.002 × LDH, and MDA = 76.86 - 38.67 × DOP + 0.009 × LDH. These equations provide a novel approach for estimating oxidative stress levels. Additionally, there was an improvement in neurotransmitters levels by using ASTX. Also, there was an extreme increase in total antioxidant capacity (TAC) and a significant decrease in cells biological macromolecules damage. Conclusion: The regression analysis showed that LDH, dopamine, and norepinephrine are good predictors for the concentration of oxidative products of biological macromolecules, including 8-hydroxy-2 ′-deoxyguanosine (8- OHdG) as a marker of DNA oxidation, protein carbonyl (PC) as a marker of protein oxidation, and malondial dehyde (MDA) as a marker of lipid peroxidation. Moreover, ASTX could efficiently ameliorate acrylonitrile toxicity.