ReCAnt | Resource on Chemicals Used in Aquaculture and Their Ecotoxicity

Diallyl Sulfide

Biotransformation Network EPA EPISUITE EPA ECOSAR

Biotransformation Network

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Successor SMILES	Successor PubChem ID	Reaction Name	Enzyme	Biosystem
S(CC=C)CC1CO1	12244211	EAWAG_RULE_BT0049	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S(CC=C)(CC=C)=O	161032	EAWAG_RULE_BT0162	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
SCC=C	13367	EAWAG_RULE_BT0259	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
C(C=C)=O	7847	EAWAG_RULE_BT0259	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )
S(CC=C)CCC	98781	EAWAG_RULE_BT0291_PATTERN1	Unspecified environmental bacterial enzyme	ENVMICRO (Biotransformer3 )

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) ⓘ
2.6107		-1.2566	3.8673		24.52	34.2

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EPA ECOSAR – Aquatic Toxicity

QSAR Class	Organism	Duration	Endpoint	Concentration (mg/L)
Neutral Organics	Fish	96-hr	LC50	26.5351
Neutral Organics	Daphnid	48-hr	LC50	15.9408
Neutral Organics	Green Algae	96-hr	EC50	14.9922
Neutral Organics	Fish (SW)	96-hr	LC50	33.5281
Neutral Organics	Mysid	96-hr	LC50	16.4756

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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.