10967/277 - QDB Compounds

QsarDB Repository

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:409.htm
Name:Isoproturon
Description:Pesticide Properties Database record 409.htm. Structure standardized following the Landrum workflow.
Labels:
CAS:34123-59-6
InChi Code:InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)

Properties

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

ValueSource or prediction
0.02654885597506534

experimental value
-0.0221040174365043

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

ValueSource or prediction
0

experimental value

honeybee_oral: Acute oral toxicity, Apis mellifera (modelled target, log molar LD50) i

ValueSource or prediction
0.015553471673602142

experimental value
0.0889564603567123

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

ValueSource or prediction
0

experimental value

bumblebee_contact: Acute contact toxicity, Bombus terrestris (modelled target, binary toxicity class) i

ValueSource or prediction
0.2224859106651762

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

ValueSource or prediction
0.2073657856253

Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds)