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:427.htm
Name:MCPA
Description:Pesticide Properties Database record 427.htm. Structure standardized following the Landrum workflow.
Labels:
CAS:94-74-6
InChi Code:InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

Properties

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

ValueSource or prediction
0.018770512579999246

experimental value
-0.2052859365940094

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
0.018770512579999246

experimental value
-0.1435054391622543

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
0.257276639506681

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
0.2502050401246051

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