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:	152.htm
	Name:	Chloroxuron
	Description:	Pesticide Properties Database record 152.htm. Structure standardized following the Landrum workflow.
	Labels:
	CAS:	1982-47-4
	InChi Code:	InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)

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

Value	Source or prediction
-1.2361907457265808	experimental value
-1.2898825407028198	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
0	experimental value

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

Value	Source or prediction
-0.7826111912727356	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
0.4950401342403159	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
0.4507235078929708	Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds)