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:	100.htm
	Name:	Buprofezin
	Description:	Pesticide Properties Database record 100.htm. Structure standardized following the Landrum workflow.
	Labels:
	CAS:	69327-76-0
	InChi Code:	InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-

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

Value	Source or prediction
-0.1496193415331535	experimental value
-0.7774800062179565	Table4_honeybee_contact: Multi-task GNN, Acute contact toxicity, Apis mellifera (Acute contact toxicity, Apis mellifera -- validation 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
-0.2371315802008299	experimental value
-0.2947210669517517	Table4_honeybee_oral: Multi-task GNN, Acute oral toxicity, Apis mellifera (Acute oral toxicity, Apis mellifera -- validation 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
0.3731557646121432	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	experimental value
0.2993383226034327	Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- validation partition)