ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Chelidonine

Chelidonine

Biotransformation Network EPA EPISUITE EPA ECOSAR

Biotransformation Network

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Successor SMILES	Successor PubChem ID	Reaction Name	Reaction SMILES	Enzyme	Biosystem	Transformation
O=C1[C@H]2[C@H](N(CC3=C2C=CC=4OCOC34)C)C=5C(C1)=CC=6OCOC6C5		EAWAG_RULE_BT0002		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@H]1[C@H]2[C@H](N(CC3=C2C(=C(C=4OCOC34)O)O)C)C=5C(C1)=CC=6OCOC6C5		EAWAG_RULE_BT0005_PATTERN3		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@H]1[C@@H](C(C=2C(C1)=CC=3OCOC3C2)=O)C4=C(CNC)C=5OCOC5C=C4		EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@H]1[C@@H]([C@H](NC)C=2C(C1)=CC=3OCOC3C2)C4=C(C=O)C=5OCOC5C=C4		EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@H]1[C@H]2[C@H](NCC3=C2C=CC=4OCOC34)C=5C(C1)=CC=6OCOC6C5		EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )

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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) ⓘ
2.9115		-15.8209	18.7324		38.73	4.28

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Aliphatic Amines	Fish	96-hr	LC50	17.0956
Aliphatic Amines	Daphnid	48-hr	LC50	2.2658
Aliphatic Amines	Green Algae	96-hr	EC50	1.5158
Neutral Organics	Fish	96-hr	LC50	44.0779
Neutral Organics	Daphnid	48-hr	LC50	27.2253
Neutral Organics	Green Algae	96-hr	EC50	28.721
Neutral Organics	Fish (SW)	96-hr	LC50	55.7944
Neutral Organics	Mysid	96-hr	LC50	22.3629
Benzodioxoles	Fish	96-hr	LC50	85.3248
Benzodioxoles	Daphnid	48-hr	LC50	0.3947
Benzodioxoles	Fish (SW)	96-hr	LC50	119.0606
Benzodioxoles	Mysid (SW)	96-hr	LC50	23.8945

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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.