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:437.htm
Name:Mepiquat chloride
Description:Pesticide Properties Database record 437.htm. Structure standardized following the Landrum workflow.
Labels:
CAS:24307-26-4
InChi Code:InChI=1S/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1

Properties

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

ValueSource or prediction
0.008419542825660174

experimental value
0.4980870485305786

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
1

experimental value

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

ValueSource or prediction
0.039423824189196995

experimental value
0.1287246793508529

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
1

experimental value

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

ValueSource or prediction
0.1400884931426459

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
0.1892006754819445

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