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:	1417.htm
	Name:	N-(2-chlorothiazol-5-ylmethyl)-N’-nitroguanidine
	Description:	Pesticide Properties Database record 1417.htm. Structure standardized following the Landrum workflow.
	Labels:
	CAS:
	InChi Code:	InChI=1S/C5H6ClN5O2S/c6-4-8-1-3(14-4)2-9-5(7)10-11(12)13/h1H,2H2,(H3,7,9,10)

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

Value	Source or prediction
-1.7699451055816438	experimental value
-3.13478946685791	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
-4.359739780426025	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
0.8401670630604069	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
0.988575911120954	Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds)