ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Protirelin

Protirelin

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(N1[C@@H](CCC1)C(=O)[O-])[C@@H](NC(=O)[C@H]2NC(=O)CC2)CC=3NC=NC3		EAWAG_RULE_BT0027		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C(N1[C@@H](CCC1)C(=O)N)[C@@H](N)CC=2NC=NC2	193699	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C(=O)([C@H]1NC(=O)CC1)O	7405	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C(N1[C@@H](CCC1)C(=O)N)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)CC=2NC=NC2	9907884	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C(N1[C@@H](CCC1)C(=O)N)C(CC=2NC=NC2)O		EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
NC(=O)[C@H]1NC(=O)CC1	444439	EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C([C@@H](NC(=O)[C@H]1NC(=O)CC1)CC=2NC=NC2)[O-]		EAWAG_RULE_BT0430		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
N1[C@@H](CCC1)C(=O)N	111306	EAWAG_RULE_BT0430		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) ⓘ
-1.6445	-2.46	-22.7981	20.3381		3.16	0.89

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Neutral Organics	Fish	96-hr	LC50	3015114.75
Neutral Organics	Daphnid	48-hr	LC50	1134117.25
Neutral Organics	Green Algae	96-hr	EC50	153918.1875
Neutral Organics	Fish (SW)	96-hr	LC50	3695796.25
Neutral Organics	Mysid	96-hr	LC50	56355960
Imidazoles	Fish	96-hr	LC50	496509.8125
Imidazoles	Daphnid	48-hr	LC50	11473.5547
Imidazoles	Green Algae	96-hr	EC50	197.2186
Imidazoles	Mysid (SW)	96-hr	LC50	1031.9579
Amides	Fish	96-hr	LC50	306098.9063
Amides	Daphnid	48-hr	LC50	584633.6875
Amides	Green Algae	96-hr	EC50	7306.3066
Amides	Fish (SW)	96-hr	LC50	141351.3594
Amides	Mysid (SW)	96-hr	LC50	2189.1724

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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.