### Reactivity LDA model

This model determines the likelihood of the Reactivity mode of action in terms of a discriminant score.

Prediction statistics
Endpoint | Concordance | Sensitivity | Specificity | #chemicals
--- | --- | --- | --- | ---
Fathead minnow LC50 (96 hr) | 0,942 (719 out of 763) | 0,431 (31 out of 72) | 0,996 (688 out of 691) | 763

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 0,3151 | 0,0579
SdCH2_acnt | Count of ( = CH2 ) (SdCH2_acnt) | 0,3355 | 0,0613
MDEO11 | Molecular distance edge between all primary oxygens | 0,0868 | 0,0298
BEHp4 | Highest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities | -0,1050 | 0,0212
#C [aliphatic attach] | #C [aliphatic attach] fragment count | 0,4501 | 0,0972
-NH- [nitrogen attach] | -NH- [nitrogen attach] fragment count | 0,5081 | 0,1730
-CHO [aliphatic attach] | -CHO [aliphatic attach] fragment count | 0,8625 | 0,1385
CH2=CHC(=O)O- | CH2=CHC(=O)O- fragment count | 0,5785 | 0,2019

* value for 90% confidence interval

Model equation:
Reactivity score = 0,3355×(SdCH2_acnt) + 0,0868×(MDEO11) - 0,1050×(BEHp4) + 0,4501×(#C [aliphatic attach]) + 0,5081×(-NH- [nitrogen attach]) + 0,8625×(-CHO [aliphatic attach]) + 0,5785×(CH2=CHC(=O)O-) + 0,3151

Reactivity LDA fit results by chemical Reactivity LDA training set descriptors