Studies of the liposolubility and the ecotoxicity of MC-LR degradation by-products using computational molecular modeling and in-vivo tests with Chlorella vulgaris and Daphnia magna

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 byproducts generated after oxidation by OH center dot radicals in Fenton process. Exposure of MC-LR (5 mu g.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 mu g.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 angstrom(2); KOW = 2.02) is more fat-soluble than MC-LR (tPSA = 340.64 angstrom(2); 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

Automated summary

Computational molecular modeling, mass spectrometry and in-vivo tests were used to investigate the liposolubility and ecotoxicity of MC-LR degradation byproducts in Fenton process. One of the byproducts was found to be more fat-soluble and more toxic compared to the original substance.