OPERA Models: Melting Point

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Iodine, bis(acetato-O)(3-methylphenyl)- (9CI)
19169-97-2 | DTXSID10172702

Model Results

Predicted value: 47.1 °C

Global applicability domain:  Inside

Local applicability domain index: 0.61

Confidence level: 0.54

Model Performance

QMRF

Weighted KNN model

5-fold CV (75%) Training (75%) Test (25%)
Q2 RMSE R2 RMSE R2 RMSE
0.72 51.8 0.74 50.3 0.73 52.7

Nearest Neighbors from the Training Set

MCPA-thioethyl

Measured: 41.5

Predicted: 46.5

Peroxide, acetyl benzoyl

Measured: 37.0

Predicted: 50.7

2,4-D isopropyl ester

Measured: 5.00

Predicted: 31.6

1,4-Benzenediol, diacetate

Measured: 124

Predicted: 89.0