ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Matrine

Matrine

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=C1N2[C@@H]([C@@H]3C([C@@H](CCCNCCC3)C2)=O)CCC1		EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C1N2[C@@H]([C@H]([C@H]3NCCC[C@H]3C2)CCC=O)CCC1		EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C1N2[C@@H]([C@@H]3[C@@H](NCCC3)[C@@H](CCC=O)C2)CCC1		EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C(CCC[C@H]1NC[C@@H]2CCCN3[C@@H]2[C@@H]1CCC3)[O-]		EAWAG_RULE_BT0430		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C1N2[C@@H](C3([C@H]4N(CCC3)CCC[C@H]4C2)O)CCC1		EAWAG_RULE_BT0241		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C1N2[C@@H]([C@@H]3[C@H]4N(CCC3)CCCC4(C2)O)CCC1		EAWAG_RULE_BT0241		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) ⓘ
1.7132		-9.2766	10.9898		6.27	4.49

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Aliphatic Amines	Fish	96-hr	LC50	73.6256
Aliphatic Amines	Daphnid	48-hr	LC50	8.4888
Aliphatic Amines	Green Algae	96-hr	EC50	7.4816
Neutral Organics	Fish	96-hr	LC50	369.2123
Neutral Organics	Daphnid	48-hr	LC50	204.1622
Neutral Organics	Green Algae	96-hr	EC50	136.3089
Neutral Organics	Fish (SW)	96-hr	LC50	464.0134
Neutral Organics	Mysid	96-hr	LC50	418.8001
Amides	Fish	96-hr	LC50	116.1502
Amides	Daphnid	48-hr	LC50	117.9947
Amides	Green Algae	96-hr	EC50	12.7025
Amides	Fish (SW)	96-hr	LC50	104.7924
Amides	Mysid (SW)	96-hr	LC50	6.0539

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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.