ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Ivermectin

Biotransformation Network EPA EPISUITE EPA ECOSAR

Biotransformation Network

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Successor SMILES	Successor PubChem ID	Reaction Name	Enzyme	Biosystem
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)[C@@H](OC)C6)C)/C(=C/C3)/C)C)C(=O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0002	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H](C(=O)[C@@H](OC)C7)C)[C@@H](OC)C6)C)/C(=C/C3)/C)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0002	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)[C@@H](OC)C6)C)/C(=C/C3)/C)C)[C@H](O)C(C4O)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0021_PATTERN1	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O[C@]1(O[C@H]2C[C@H](OC(=O)[C@H]3[C@@]4(O)[C@H](OCC4=C/C=C/[C@@H]([C@H](O[C@@H]5O[C@H]([C@H](O[C@@H]6O[C@H]([C@H](O)[C@@H](OC)C6)C)[C@@H](OC)C5)C)/C(=C/C2)/C)C)[C@H](O)C(=C3)C)C1)CC[C@@H](C([C@H](CC)[C@H3])=O)[C@H3]		EAWAG_RULE_BT0023_PATTERN1	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@@](O)(C[C@@H]2CC(CC=C([C@H]([C@H](C=CC=C3CO[C@H]4[C@@]3([C@H](C(O2)=O)C=C([C@H]4O)C)O)C)O[C@@H]5O[C@H]([C@H](O[C@@H]6O[C@H]([C@H](O)[C@@H](OC)C6)C)[C@@H](OC)C5)C)/C)=O)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0023_PATTERN1	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H](C(=O)/C(=C/C3)/C)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]	13652574	EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C1(O[C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)[C@@H](OC)C2)C)[C@@H](OC)C1)C)O	91855470	EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H](C(/C(=C/C3)/C)O)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C1O[C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)[C@@H](OC)C2)C)[C@@H](OC)C1)C		EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H](C(=O)[C@@H](OC)C6)C)/C(=C/C3)/C)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C1(O[C@H]([C@H](O)[C@@H](OC)C1)C)O	10130117	EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)C(=O)C6)C)/C(=C/C3)/C)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
CO	887	EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)C(C6)O)C)/C(=C/C3)/C)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H](C([C@@H](OC)C6)O)C)/C(=C/C3)/C)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O=C1O[C@H]([C@H](O)[C@@H](OC)C1)C		EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O)C(=O)C7)C)[C@@H](OC)C6)C)/C(=C/C3)/C)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O)C(C7)O)C)[C@@H](OC)C6)C)/C(=C/C3)/C)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0023_PATTERN2	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@@H](CC(C2)O)CC=C([C@H]([C@H](C=CC=C3CO[C@H]4[C@@]3([C@H](C([O-])=O)C=C([C@H]4O)C)O)C)O[C@@H]5O[C@H]([C@H](O[C@@H]6O[C@H]([C@H](O)[C@@H](OC)C6)C)[C@@H](OC)C5)C)/C)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0024_PATTERN1	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OC(C5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)[C@@H](OC)C6)C)/C(=C/C3)/C)C)O)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0073	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)[C@@H](OC)C6)C)/C(=C/C3)/C)C)[C@H](O)C(C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]	131884468	EAWAG_RULE_BT0291_PATTERN1	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)[C@@H](OC)C6)C)/C(=C/C3)/C)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0291_PATTERN1	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=CCC[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)[C@@H](OC)C6)C)/C(=C/C3)/C)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0291_PATTERN1	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)[C@H]4[C@@]5(O)[C@H](OCC5=C/C=C/[C@@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)[C@@H](OC)C6)C)C(CC3)C)C)[C@H](O)C(=C4)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0291_PATTERN1	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
O1[C@]2(O[C@H]3C[C@H](OC(=O)CC=C([C@H]([C@@H]4C(=[OH])C(CO4)=C/C=C/[C@@H]([C@H](O[C@@H]5O[C@H]([C@H](O[C@@H]6O[C@H]([C@H](O)[C@@H](OC)C6)C)[C@@H](OC)C5)C)/C(=C/C3)/C)C)O)C)C2)CC[C@@H]([C@H]1[C@H](CC)[C@H3])[C@H3]		EAWAG_RULE_BT0427	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) ⓘ
4.1148		-25.3185	29.4333		240.96	1264.28

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Esters	Fish	96-hr	LC50	5.4961
Esters	Daphnid	48-hr	LC50	11.0568
Esters	Green Algae	96-hr	EC50	3.6958
Esters	Fish (SW)	96-hr	LC50	7.8532
Esters	Mysid	96-hr	LC50	4.3755
Esters	Fish	14-day	LC50	42.5859
Neutral Organics	Fish	96-hr	LC50	8.9196
Neutral Organics	Daphnid	48-hr	LC50	6.1567
Neutral Organics	Green Algae	96-hr	EC50	10.2822
Neutral Organics	Fish (SW)	96-hr	LC50	11.3722
Neutral Organics	Mysid	96-hr	LC50	2.0173
Vinyl/Allyl Propargyl Ethers	Fish	96-hr	LC50	7.0489
Vinyl/Allyl Propargyl Ethers	Daphnid	48-hr	LC50	8.725
Vinyl/Allyl Propargyl Ethers	Green Algae	96-hr	EC50	5.136
Vinyl/Allyl Alcohols	Fish	96-hr	LC50	3.9725
Vinyl/Allyl Alcohols	Daphnid	48-hr	LC50	8.1471
Vinyl/Allyl Alcohols	Green Algae	96-hr	EC50	0.1583

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Ivermectin

Biotransformation Network

EPA EPISUITE – Environmental Fate

EPA ECOSAR – Aquatic Toxicity

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