ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Ampicillin

Ampicillin

Biotransformation Network EPA EPISUITE EPA ECOSAR

Biotransformation Network

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Successor SMILES	Successor PubChem ID	Reaction Name	Reaction SMILES	Enzyme	Biosystem	Transformation
S1[C@H]2N([C@H](C1(C)C)C(O)=O)C(=O)[C@H]2NC(=O)C(C3=CC=CC=C3)=O	170454953	EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N([C@H](C1(C)C)C(O)=O)C(=O)[C@H]2N	11082	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C(=O)([C@H](N)C1=CC=CC=C1)O	70134	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1([C@H]2N([C@H](C1(C)C)C(O)=O)C(=O)[C@H]2NC(=O)[C@H](N)C3=CC=CC=C3)=O	7329584	EAWAG_RULE_BT0162		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N([C@H](C1(C)C)C(O)=O)C(=O)C2O	67877203	EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
NC(=O)[C@H](N)C1=CC=CC=C1	729987	EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
SC([C@@H](N1C([C@@H](C1=O)NC(=O)[C@H](N)C2=CC=CC=C2)=O)C(O)=O)(C)C		EAWAG_RULE_BT0259		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@@H](N[C@H](C1(C)C)C(O)=O)[C@@H](C(=O)[O-])NC(=O)[C@H](N)C2=CC=CC=C2		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) ⓘ
1.4538	1.35	-15.0102	16.3602		3.16	1.83

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Aliphatic Amines	Fish	96-hr	LC50	1794.2458
Aliphatic Amines	Daphnid	48-hr	LC50	198.3156
Aliphatic Amines	Green Algae	96-hr	EC50	190.0168
Neutral Organics	Fish	96-hr	LC50	11007.71
Neutral Organics	Daphnid	48-hr	LC50	5886.1577
Neutral Organics	Green Algae	96-hr	EC50	3421.0698
Neutral Organics	Fish (SW)	96-hr	LC50	13804.0645
Neutral Organics	Mysid	96-hr	LC50	15934.4434
Amides	Fish	96-hr	LC50	3138.2815
Amides	Daphnid	48-hr	LC50	3368.1924
Amides	Green Algae	96-hr	EC50	300.6298
Amides	Fish (SW)	96-hr	LC50	2671.0806
Amides	Mysid (SW)	96-hr	LC50	137.6059

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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.