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:	1210.htm
	Name:	Penthiopyrad
	Description:	Pesticide Properties Database record 1210.htm. Structure standardized following the Landrum workflow.
	Labels:
	CAS:	183675-82-3
	InChi Code:	InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)/f/h20H

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

Value	Source or prediction
0.16843734658696408	experimental value
0.0581441596150398	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
0.16843734658696408	experimental value
0.097992405295372	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
0.2112252742843165	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
0.1971424116414658	Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds)