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:	2532.htm
	Name:	Pyrethrins (jasmolin I)
	Description:	Pesticide Properties Database record 2532.htm. Structure standardized following the Landrum workflow.
	Labels:
	CAS:	4466-14-2
	InChi Code:	InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+/t16-,18+,19+/m1/s1

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

Value	Source or prediction
-4.363481802197638	experimental value
-3.5260627269744877	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
-2.504355907440185	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
0.8827436695181113	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
0.8917846574778983	Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds)