ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Malachite green

Biotransformation Network EPA EPISUITE EPA ECOSAR

Biotransformation Network

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Successor SMILES	Successor PubChem ID	Reaction Name	Reaction SMILES	Enzyme	Biosystem	Transformation
CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2	19064224		CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.[Cl-]>[Thermally induced deconjugation and demethylation]>CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 Malachite green to 4-(Methylamino)benzophenone		Fish (trout) (REFTPS )	Thermally induced deconjugation and demethylation

EPA EPISUITE – Environmental Fate

Predicted log KOW ⓘ	Experimental log KOW ⓘ	Predicted log KAW ⓘ	Predicted log KOA ⓘ	Experimental log KOA ⓘ	BCF (L/kg wet-wt) ⓘ	BAF (L/kg wet-wt) ⓘ
0.801	0.62	-16.3027	16.9227		3.16	1.28

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Neutral Organics	Fish	96-hr	LC50	5202.0894
Neutral Organics	Daphnid	48-hr	LC50	2600.3967
Neutral Organics	Green Algae	96-hr	EC50	1143.7621
Neutral Organics	Fish (SW)	96-hr	LC50	6495.1582
Neutral Organics	Mysid	96-hr	LC50	12293.7852

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DISCLAIMER

ReCAnt is a database of chemicals used in aquaculture and their ecotoxic effects, compiled from published literature. The authors are not liable for any inaccuracies or omissions of any chemicals in this resource. Importantly, our sole goal to build this resource on chemicals used in aquaculture is to enable future basic research on this topic, and it does not necessarily reflect the views or objectives of our employers or funders.