Kotli, M.; Piir, G.; Maran, U. Multi-task prediction of pesticide toxicity to pollinators with censored data and interpretable attributions on graph neural networks. Journal of Chemical Information and Modeling

Compound

	ID:	463.htm
	Name:	Metiram
	Description:	Pesticide Properties Database record 463.htm. Structure standardized following the Landrum workflow.
	Labels:
	CAS:	9006-42-2
	InChi Code:	InChI=1S/C4H8N2S4.H3N.Zn/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);1H3;/q;;+2/p-2

honeybee_contact: Acute contact toxicity, Apis mellifera (modelled target, log molar LD50) i

Value	Source or prediction
-0.4072634020530511	experimental value
-1.0333346128463743	Table4_honeybee_contact: Multi-task GNN, Acute contact toxicity, Apis mellifera (Acute contact toxicity, Apis mellifera -- training partition)

honeybee_contact_censored: Right-censoring indicator for honeybee_contact i

Value	Source or prediction
1	experimental value

honeybee_oral: Acute oral toxicity, Apis mellifera (modelled target, log molar LD50) i

Value	Source or prediction
-0.4072634020530511	experimental value
-0.5312721133232117	Table4_honeybee_oral: Multi-task GNN, Acute oral toxicity, Apis mellifera (Acute oral toxicity, Apis mellifera -- training partition)

honeybee_oral_censored: Right-censoring indicator for honeybee_oral i

Value	Source or prediction
1	experimental value

bumblebee_contact: Acute contact toxicity, Bombus terrestris (modelled target, binary toxicity class) i

Value	Source or prediction
0	experimental value
0.4425414350228605	Table5_bumblebee_contact: Multi-task GNN, Acute contact toxicity, Bombus terrestris (Acute contact toxicity, Bombus terrestris -- training partition)

bumblebee_oral: Acute oral toxicity, Bombus terrestris (modelled target, binary toxicity class) i

Value	Source or prediction
0	experimental value
0.3595320406718573	Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- training partition)