Computational molecular modelling, mass spectrometry and in-vivo tests with Chlorella vulgaris (C. vulgaris) and Daphnia magna (D. magna) were used to investigate the liposolubility and ecotoxicity of MC-LR degradation by-products generated after oxidation by OH^• radicals in Fenton process. Exposure of MC-LR (5 µg.L⁻¹) to the most severe oxidation conditions (Fe²⁺ 20 mM and H₂O₂ 60 mM) resulted in a reduction in the toxin concentration of 96% (0.16 µg.L⁻¹), however, with the formation of many by-products. The by-product of m/z 445 was the most resistant to degradation and retained a toxic structure of diene bonds present in the Adda amino acid. Computational modeling revealed that m/z 445 (tPSA = 132.88 Ų; KOW = 2.02) is more fat-soluble than MC-LR (tPSA = 340.64 Ų; KOW = 0.68), evidencing an easier transport process of this by-product. Given this, toxicity tests using C. vulgaris and D. magna indicated greater toxicity of the by-product m/z 445 compared to MC-LR. When the conversion of MC-LR to by-products was 77%, the growth inhibition of C. vulgaris and the D. magna immobility were, respectively, 6.14 and 0%, with 96% conversion; growth inhibition and the immobility were both 100% for both species

使用计算分子模型、质谱和小球藻( C. vulgaris ) 和大型水蚤( D. magna )的体内试验研究 OH ^•自由基氧化后产生的 MC-LR 降解副产物的脂溶性和生态毒性在芬顿过程中。MC-LR (5 µg.L ^-1 ) 暴露于最严重的氧化条件（Fe ²⁺ 20 mM 和 H ₂ O ₂ 60 mM）导致毒素浓度降低 96% (0.16 µg.L ^{- 1} )，然而，伴随着许多副产物的形成。m/z的副产品445 对降解的抵抗力最强，并保留了 Adda 氨基酸中存在的二烯键的有毒结构。计算模型显示m/z 445 (tPSA = 132.88 Ų; KOW = 2.02) 比 MC-LR (tPSA = 340.64 Ų; KOW = 0.68) 具有更高的脂溶性，证明这种副产品的运输过程更容易。鉴于此，使用C. vulgaris和D. magna进行的毒性测试表明，与 MC-LR 相比，副产物m/z 445 的毒性更大。当MC-LR副产物转化率为77%时，C. vulgaris的生长抑制率和D. magna不动性分别为6.14%和0%，转化率为96%；两种物种的生长抑制和不动性均为 100%