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:	1560.htm
	Name:	Fenchlorazole-ethyl
	Description:	Pesticide Properties Database record 1560.htm. Structure standardized following the Landrum workflow.
	Labels:
	CAS:	103112-35-2
	InChi Code:	InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3

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

Value	Source or prediction
-0.11991541025799103	experimental value
0.0249077267944812	Table4_honeybee_contact: Multi-task GNN, Acute contact toxicity, Apis mellifera (Acute contact toxicity, Apis mellifera -- test 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
0.1265122890472412	Table4_honeybee_oral: Multi-task GNN, Acute oral toxicity, Apis mellifera (Acute oral toxicity, Apis mellifera -- prediction-only compounds)

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

Value	Source or prediction
0.2113984577068289	Table5_bumblebee_contact: Multi-task GNN, Acute contact toxicity, Bombus terrestris (Acute contact toxicity, Bombus terrestris -- prediction-only compounds)

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

Value	Source or prediction
0.1958621905350119	Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds)