ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Leucomalachite green

Leucomalachite 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
N(C1=C(C(=C(C(C2=CC=C(N(C)C)C=C2)C3=CC=CC=C3)C=C1)O)O)(C)C		EAWAG_RULE_BT0005_PATTERN3		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
N(C1=CC=C(C(C2=CC=C(N(C)C)C=C2)C3=C(C(=CC=C3)O)O)C=C1)(C)C		EAWAG_RULE_BT0005_PATTERN3		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
N(C1=CC=C(C(C2=CC=C(N(C)C)C=C2)C3=CC(=C(C=C3)O)O)C=C1)(C)C		EAWAG_RULE_BT0005_PATTERN3		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
N(C1=CC=C(C(C2=CC=C(N(C)C)C=C2)C3=CC=CC=C3)C=C1)C	71091427	EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C	71091427		CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C Leucomalachite green to 4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline		Fish (trout), shrimp (REFTPS )	Demethylation
CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C	71091427		CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C Leucomalachite green to 4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline		Fish (rainbow trout) (REFTPS )	Demethylation
CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C	71091427		CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C Leucomalachite green to 4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline		Fish (carp) (REFTPS )	Demethylation
CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)NC	12421730		CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[di-demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)NC Leucomalachite green to 4,4'-(Phenylmethylene)bis(N-methylaniline)		Fish (trout) (REFTPS )	Di-demethylation

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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) ⓘ
5.7218	5.72	-6.3978	12.1178		2760.93	469.65

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Neutral Organics	Fish	96-hr	LC50	0.1238
Neutral Organics	Daphnid	48-hr	LC50	0.0991
Neutral Organics	Green Algae	96-hr	EC50	0.3055
Neutral Organics	Fish (SW)	96-hr	LC50	0.1594
Neutral Organics	Mysid	96-hr	LC50	0.0095

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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.