ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Periplocin

Periplocin

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[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C=O)[C@@H](OC)C5)C)CC4)[C@@H3])CC[C@@]1([C@H](CC2)C=7COC(=O)C7)[C@@H3]		EAWAG_RULE_BT0001		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)C6=O)CO)[C@@H](OC)C5)C)CC4)[C@@H3])CC[C@@]1([C@H](CC2)C=7COC(=O)C7)[C@@H3]		EAWAG_RULE_BT0002		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)C(=O)[C@H]6O)CO)[C@@H](OC)C5)C)CC4)[C@@H3])CC[C@@]1([C@H](CC2)C=7COC(=O)C7)[C@@H3]		EAWAG_RULE_BT0002		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H](C(=O)[C@H](O)[C@H]6O)CO)[C@@H](OC)C5)C)CC4)[C@@H3])CC[C@@]1([C@H](CC2)C=7COC(=O)C7)[C@@H3]		EAWAG_RULE_BT0002		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@@H](OC)C5)C)CC4)[C@@H3])CC[C@@]1([C@H](CC2)C7(COC(=O)C7)O)[C@@H3]		EAWAG_RULE_BT0021_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@@H](OC)C5)C)CC4)[C@@H3])CC[C@@]1([C@H](CC2)C(CO)=CC([O-])=O)[C@@H3]		EAWAG_RULE_BT0024_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@@H](OC)C5)C)CC4)[C@@H3])CC[C@@]1([C@H](CC2)C=7C(OC(=O)C7)O)[C@@H3]		EAWAG_RULE_BT0073		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@@H](OC)C5)C)CC4)[C@@H3])CC[C@@]1([C@H](CC2)C7COC(=O)C7)[C@@H3]		EAWAG_RULE_BT0291_PATTERN1		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) ⓘ
-0.8753		-22.9252	22.0499		3.16	0.9

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Esters	Fish	96-hr	LC50	4572.6079
Esters	Daphnid	48-hr	LC50	13225.8457
Esters	Green Algae	96-hr	EC50	11342.2197
Esters	Fish (SW)	96-hr	LC50	9096.4619
Esters	Mysid	96-hr	LC50	10757.3369
Esters	Fish	14-day	LC50	36050196
Neutral Organics	Fish	96-hr	LC50	218796.2656
Neutral Organics	Daphnid	48-hr	LC50	95266.5
Neutral Organics	Green Algae	96-hr	EC50	23676.3965
Neutral Organics	Fish (SW)	96-hr	LC50	270747.3438
Neutral Organics	Mysid	96-hr	LC50	1411162.75
Vinyl/Allyl Esters	Fish	96-hr	LC50	125.711
Vinyl/Allyl Esters	Daphnid	48-hr	LC50	141.1364
Vinyl/Allyl Esters	Green Algae	96-hr	EC50	132.9033

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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.