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:	672.htm
	Name:	Trinexapac-ethyl
	Description:	Pesticide Properties Database record 672.htm. Structure standardized following the Landrum workflow.
	Labels:
	CAS:	95266-40-3
	InChi Code:	InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-

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

Value	Source or prediction
-0.07212117145190827	experimental value
0.3085768818855285	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
-0.07212117145190827	experimental value
0.0818079113960266	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
0.1681254463073081	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
0.1951891214281854	Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds)