Interactions of emerging contaminants with endogenous hair components can help detect exposure

As a valuable biomonitoring matrix, the molecular mechanisms of selective interactions between hair components and contaminants remain poorly understood. Here, we investigated the relationship between hair components and two contaminant classes with contrasting properties: persistent per- and polyfluoroalkyl substances (PFAS) and rapidly metabolized organophosphate esters (OPEs) and their metabolites (mOPEs), using hair samples collected quarterly over 2 years from 24 female e-waste dismantlers in southern China. Results showed positive correlations between triphenyl phosphate (TPHP) and short-chain ceramides, and negative correlations between 6:2 chlorinated polyfluorinated ether sulfonate (6:2 Cl-PFESA) and long-chain ceramides. Molecular docking revealed TPHP binds to medium/short-chain ceramides via hydrogen bonds and hydrophobic interactions (ΔG = −2.8 to −3.9 kcal mol−1), and 6:2 Cl-PFESA has stronger affinity to keratin via halogen bonds (ΔG = −5.6 kcal mol−1). These findings provide quantitative and molecular insights into selective contaminant-biocomponent interactions in hair, supporting complementary use of hair for environmental exposure monitoring. The hair of female e-waste dismantlers based in southern China shows an association of hair biocomponents with selective contaminants, including PFAS, and organophosphate esters, according to quarterly hair sample analyses over two years from 24 participants.