ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Oxytetracycline

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=C1[C@@H]2[C@](O)(C(=O)C=3[C@H]1[C@](O)(C4=C(C3O)C(O)=CC=C4)C)C(O)=C(C(=O)[C@H]2N(C)C)C(=O)N		EAWAG_RULE_BT0002		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@H]1[C@@H]2[C@](O)(C(=O)C=3[C@H]1[C@](O)(C4=C(C3O)C(O)=CC=C4)C)C(O)=C(C(=O)[C@H]2N(C)C)C(=O)[O-]		EAWAG_RULE_BT0027		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@H]1[C@@H]2[C@](O)(C(=O)C=3[C@H]1[C@](O)(C4=C(C3O)C(O)=CC=C4)C)C(=O)C(C(=O)[C@H]2N(C)C)C(=O)N	132452761	EAWAG_RULE_BT0044		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@H]1[C@@H]2[C@](O)(C(=O)C3[C@H]1[C@](O)(C4=C(C3=O)C(O)=CC=C4)C)C(O)=C(C(=O)[C@H]2N(C)C)C(=O)N		EAWAG_RULE_BT0044		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@H]1[C@@H]2[C@](O)(C(=O)C=3[C@H]1[C@](O)(C4=C(C3O)C(O)=CC=C4)C)C(O)=C(C(=O)C2=O)C(=O)N		EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
N(C)C	674	EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@H]1[C@@H]2[C@](O)(C(=O)C=3[C@H]1[C@](O)(C4=C(C3O)C(O)=CC=C4)C)C(O)=C(C(=O)[C@H]2NC)C(=O)N		EAWAG_RULE_BT0063_PATTERN2		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@H]1[C@@H]2[C@](O)(C(=O)C=3[C@H]1[C@](O)(C4=C(C3O)C(O)=CC=C4)C)C(O)=C(C(=O)N)OC(=O)[C@H]2N(C)C		EAWAG_RULE_BT0071		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@@H]1[C@@H]2C(O)(C(O)=C(C(=O)[C@H]2N(C)C)C(=O)N)OC(=O)C=3[C@H]1[C@](O)(C4=C(C3O)C(O)=CC=C4)C		EAWAG_RULE_BT0071		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C[C@@]1([C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O	54678403		C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O>>C[C@@]1([C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O		Abiotic, Biotic environment (REFTPS )	Environmental
CC1=C2C=CC=C(C2=C(C3=C1[C@@H](OC3=O)[C@H]4[C@@H](C(=C(C(=O)[C@H]4O)C(=O)N)O)N(C)C)O)O	71460627		C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O>>CC1=C2C=CC=C(C2=C(C3=C1[C@@H](OC3=O)[C@H]4[C@@H](C(=C(C(=O)[C@H]4O)C(=O)N)O)N(C)C)O)O		Abiotic environment (REFTPS )	Environmental

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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) ⓘ
-2.8669	-0.9	-23.157	22.257		3.16	0.9

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Aliphatic Amines	Fish	96-hr	LC50	7111.7607
Aliphatic Amines	Daphnid	48-hr	LC50	605.0999
Aliphatic Amines	Green Algae	96-hr	EC50	972.83
Neutral Organics	Fish	96-hr	LC50	152148.3281
Neutral Organics	Daphnid	48-hr	LC50	66096.2891
Neutral Organics	Green Algae	96-hr	EC50	16272.6025
Neutral Organics	Fish (SW)	96-hr	LC50	188246.5938
Neutral Organics	Mysid	96-hr	LC50	997716.1875
Phenols	Fish	96-hr	LC50	6193.0854
Phenols	Daphnid	48-hr	LC50	723.814
Phenols	Green Algae	96-hr	EC50	7010.6294
Phenols	Fish (SW)	96-hr	LC50	14412.0889
Phenols	Mysid (SW)	96-hr	LC50	2269.1697
Phenols	Green Algae (SW)	96-hr	LC50	1194089.5
Phenols	Lemna gibba	7-day	EC50	18826.3848
Vinyl/Allyl Propargyl Ketones	Fish	96-hr	LC50	6871.4277
Vinyl/Allyl Propargyl Ketones	Daphnid	48-hr	LC50	4786.2676
Vinyl/Allyl Propargyl Ketones	Green Algae	96-hr	EC50	29314.1309
Vinyl/Allyl Propargyl Ketones	Fish (SW)	96-hr	LC50	9415794
Vinyl/Allyl Propargyl Ketones	Mysid (SW)	96-hr	LC50	346223.8438
Benzyl Alcohols	Fish	96-hr	LC50	50136.8359
Benzyl Alcohols	Daphnid	48-hr	LC50	31750.2402
Benzyl Alcohols	Green Algae	96-hr	EC50	4533.0132
Acrylamides	Fish	96-hr	LC50	472.6689
Acrylamides	Daphnid	48-hr	LC50	1168.9529
Acrylamides	Green Algae	96-hr	EC50	2.7037
Acrylamides	Fish (SW)	96-hr	LC50	828.8712
Acrylamides	Mysid (SW)	96-hr	LC50	577.613
Vinyl/Allyl Alcohols	Fish	96-hr	LC50	61.0235
Vinyl/Allyl Alcohols	Daphnid	48-hr	LC50	223.4483
Vinyl/Allyl Alcohols	Green Algae	96-hr	EC50	9.9921
Ketone alcohols	Fish	96-hr	LC50	2274.0867
Ketone alcohols	Daphnid	48-hr	LC50	944.3587
Ketone alcohols	Green Algae	96-hr	EC50	185.5099
Phenol Amines	Fish	96-hr	LC50	152.0642
Phenol Amines	Daphnid	48-hr	LC50	4.5196
Phenol Amines	Green Algae	96-hr	EC50	17.4055

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Oxytetracycline

Biotransformation Network

EPA EPISUITE – Environmental Fate

EPA ECOSAR – Aquatic Toxicity

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