ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Sulfamethoxazole

Sulfamethoxazole

Biotransformation Network EPA EPISUITE EPA ECOSAR

Biotransformation Network

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Successor SMILES	Successor PubChem ID	Reaction Name	Reaction SMILES	Enzyme	Biosystem	Transformation
S(=O)(=O)(NC1=NOC(=C1)[CH3]O)C2=CC=C(N)C=C2		EAWAG_RULE_BT0036		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S(=O)(=O)(C1=CC=C(N)C=C1)[O-]	3335443	EAWAG_RULE_BT0144		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
NC1=NOC(=C1)C	66172	EAWAG_RULE_BT0144		Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC	43154654		CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC		Environment (REFTPS )	Environmental
CC(=O)C=C(/N)NS(=O)(=O)C1=C(O)C=C(N)C=C1	168720538		CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC(=O)C=C(/N)NS(=O)(=O)C1=C(O)C=C(N)C=C1		Abiotic environment (REFTPS )	Environmental
CC(=O)C=C(/N)NS(=O)(=O)C1=CC=C(N)C=C1	168720535		CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC(=O)C=C(/N)NS(=O)(=O)C1=CC=C(N)C=C1		Abiotic environment (REFTPS )	Environmental
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N=O	125483		CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N=O		Abiotic environment (REFTPS )	Environmental
CN(C)C1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1	162661006		CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CN(C)C1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1		Environment (REFTPS )	Environmental
CC(=O)C1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1	168720536		CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>>CC(=O)C1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1		Environment (REFTPS )	Environmental
Nc1ccc(cc1)S(O)(=O)=O	8479		CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>[UV]>Nc1ccc(cc1)S(O)(=O)=O		UV irradation (REFTPS )	Photodegradation
CC1=CC(=NO1)N	66172		CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>[UV]>Cc1cc(N)no1		UV irradation (REFTPS )	Photodegradation
C1=CC=C(C=C1)N	6115		CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N>[UV]>Nc1ccccc1		UV irradation (REFTPS )	Photodegradation

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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) ⓘ
0.484	0.89	-10.4079	11.2979		3.16	1.47

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Anilines (Unhindered)	Fish	96-hr	LC50	144.912
Anilines (Unhindered)	Daphnid	48-hr	LC50	5.0608
Anilines (Unhindered)	Green Algae	96-hr	EC50	16.0023
Anilines (Unhindered)	Mysid	96-hr	LC50	73.2079
Neutral Organics	Fish	96-hr	LC50	2065.7954
Neutral Organics	Daphnid	48-hr	LC50	1058.7081
Neutral Organics	Green Algae	96-hr	EC50	516.2241
Neutral Organics	Fish (SW)	96-hr	LC50	2583.457
Neutral Organics	Mysid	96-hr	LC50	4072.5203
Amides	Fish	96-hr	LC50	519.9244
Amides	Daphnid	48-hr	LC50	598.2287
Amides	Green Algae	96-hr	EC50	42.113
Amides	Fish (SW)	96-hr	LC50	411.0298
Amides	Mysid (SW)	96-hr	LC50	18.3148

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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.