ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Ceftriaxone

Ceftriaxone

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(=O)[C@H]2NC(=O)/C(=NOC)/C=3N=C(SC3)N)C(C(C1)(CSC=4N(NC(=O)C(=O)N4)C)O)C(O)=O		EAWAG_RULE_BT0021_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=NOC)/C=3N=C(SC3)N)C(=C(C1)CSC(N(N)C)=NC(C(=O)O)=O)C(O)=O		EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2N)C(=C(C1)CSC=3N(NC(=O)C(=O)N3)C)C(O)=O	6351062	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C(=O)(/C(=NOC)/C=1N=C(SC1)N)O	5486924	EAWAG_RULE_BT0067_PATTERN1		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=NOC)/C=3N=C(SC3)N)C(=C(C1)CS(C=4N(NC(=O)C(=O)N4)C)=O)C(O)=O		EAWAG_RULE_BT0162		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1([C@H]2N(C(=O)[C@H]2NC(=O)/C(=NOC)/C=3N=C(SC3)N)C(=C(C1)CSC=4N(NC(=O)C(=O)N4)C)C(O)=O)=O	13216813	EAWAG_RULE_BT0162		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=NOC)/C=3N=C(S(C3)=O)N)C(=C(C1)CSC=4N(NC(=O)C(=O)N4)C)C(O)=O		EAWAG_RULE_BT0162		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)C2O)C(=C(C1)CSC=3N(NC(=O)C(=O)N3)C)C(O)=O		EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
NC(=O)/C(=NOC)/C=1N=C(SC1)N	13647867	EAWAG_RULE_BT0243		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
SCC(=C(N1C([C@@H](C1=O)NC(=O)/C(=NOC)/C=2N=C(SC2)N)=O)C(O)=O)CSC=3N(NC(=O)C(=O)N3)C		EAWAG_RULE_BT0259		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=NOC)/C=3N=C(SC3)N)C(=C(C1)C=O)C(O)=O		EAWAG_RULE_BT0259		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
SC=1N(NC(=O)C(=O)N1)C	100878	EAWAG_RULE_BT0259		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S[C@H]1N(C(=O)[C@H]1NC(=O)/C(=NOC)/C=2N=C(SC2)N)C(=C(C=O)CSC=3N(NC(=O)C(=O)N3)C)C(O)=O		EAWAG_RULE_BT0259		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S1[C@@H](NC(=C(C1)CSC=2N(NC(=O)C(=O)N2)C)C(O)=O)[C@@H](C(=O)[O-])NC(=O)/C(=NOC)/C=3N=C(SC3)N		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) ⓘ
-1.371		-28.4632	27.0922		3.16	0.89

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Aliphatic Amines	Fish	96-hr	LC50	174664.9688
Aliphatic Amines	Daphnid	48-hr	LC50	14069.2324
Aliphatic Amines	Green Algae	96-hr	EC50	25207.6973
Anilines (Unhindered)	Fish	96-hr	LC50	94939.6563
Anilines (Unhindered)	Daphnid	48-hr	LC50	421.4611
Anilines (Unhindered)	Green Algae	96-hr	EC50	1970.2417
Anilines (Unhindered)	Mysid	96-hr	LC50	85659.8047
Neutral Organics	Fish	96-hr	LC50	4853490.5
Neutral Organics	Daphnid	48-hr	LC50	2018723
Neutral Organics	Green Algae	96-hr	EC50	415207.375
Neutral Organics	Fish (SW)	96-hr	LC50	5988104
Neutral Organics	Mysid	96-hr	LC50	43665416
Amides	Fish	96-hr	LC50	661891.9375
Amides	Daphnid	48-hr	LC50	1072165.75
Amides	Green Algae	96-hr	EC50	23502.8633
Amides	Fish (SW)	96-hr	LC50	364022.7813
Amides	Mysid (SW)	96-hr	LC50	7948.7988

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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.