The presence of corticosteroids (CSs) in aquaculture wastewater poses risks to ecological health and food safety, yet data on their lipophilicity (log
Kow) remain scarce. This study determined the log
Kow of CSs to perform a screening-level in silico environmental
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The presence of corticosteroids (CSs) in aquaculture wastewater poses risks to ecological health and food safety, yet data on their lipophilicity (log
Kow) remain scarce. This study determined the log
Kow of CSs to perform a screening-level in silico environmental risk prioritization. We evaluated nine computational programs (ACD/LogP, ALOGPS 2.1, CLOGP, JChem, KOWWIN, MiLogP, MolLogP, MOSES.logP, and XLOGP3) against experimental data for 50 steroid hormones. Results showed that XLOGP3 demonstrated the highest accuracy (Adjusted R
2 = 0.9872; SSE = 0.1004), followed by MiLogP, ACD/LogP, and KOWWIN. Structure–lipophilicity analysis revealed that esterification and acetonide formation significantly increase log
Kow, while hydroxylation decreases it. Using the validated XLOGP3, we predicted log
Kow for 32 synthetic CSs and estimated their bioconcentration factor (BCF) and soil organic carbon–water partition coefficient (K
oc). Because experimental log
Kow data for these 32 synthetic compounds are largely unavailable, these estimates should be interpreted as preliminary prioritization indicators rather than experimentally confirmed endpoints. Heavily modified CSs like Ciclesonide and Fluocortolone 21-hexanoate exhibited high log
Kow (>4.5), log BCF (>3.0), and log
Koc (>4.0), indicating their high potential for bioaccumulation and persistent sediment adsorption. This study provides a prioritized list of high-risk CSs, serving as a preliminary tool to identify potential compounds of concern in aquaculture environments.
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