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Supplementary Fig. 1. Statistical Classification Analysis Results.Box and whisker plots displaying mean performance metrics returned in the assessment of in vitro AC50 values and dosimetry-adjusted oral equivalent values in the prediction of the 40 discretized in vivo toxicity endpoints.
Metrics assessed: AUC, balanced accuracy, sensitivity, specificity, positive predictive value (PPV), and negative predictive value (NPV). Eighty-four SAS statistical classification models were used.* Detailed descriptions and parameters of the SAS models are provided in Supplementary Table 8; full names for the in vivo endpoints are provided in Supplementary Table 7.
* RatCast_OE endpoints CHR_Rat_SpleenPathology and MGR_Rat_LitterSize only include 83 models in the CVMC (both are missing Discriminant Analysis model #7 as it produced floating point errors which caused the CVMC to fail).
AU
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0.40.450.50.550.60.650.70.750.80.850.90.95 In Vitro Oral Equivalent Dose – Discretized In Vivo Response Data (Yes/No)
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0.40.450.50.550.60.650.70.750.80.850.90.95
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nyLes
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idney_Nephropathy
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M_Rat_OffspringSurvival
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ors
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at_PregRel_PregLoss
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C_Rat_Lung_AnyLes
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ors
C_Rat_Liver_N
eoplasLes
C_Rat_ThyroidGlnd_AnyLes
C_Rat_ThyrGl_PreneoplastLes
C_Rat_Thyroid_N
eoplasLes
C_Rat_Thyroid_ProliferatLes
M_Rat_Fem_ReproductTract
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idney_AnyLes
C_Rat_Liver_ProliferatLes
C_Rat_Spleen_Path
C_Rat_Spleen_AnyLes
C_Rat_Testes_AnyLes
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M_Rat_LactationPND21
In Vitro Nominal AC50 and LEC Concentrations – Discretized In Vivo Response Data (Yes/No)
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idney_AnyLes
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enFetal
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ffspringSurvival
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idney
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nyLes
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eoplasLes
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ors
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C_Rat_Thyroid_N
eoplasLes
C_Rat_Thyroid_ProliferatLes
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ors
M_Rat_Fem_ReproductTract
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idney_Nephropathy
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ecrosis
C_Rat_Spleen_AnyLes
C_Rat_Spleen_Path
C_Rat_Testes_AnyLes
M_Rat_G
estat_Interval
M_Rat_LactationPND21
In Vitro Oral Equivalent Dose – Discretized In Vivo Response Data (Yes/No)
In Vitro Nominal AC50 and LEC Concentrations – Discretized In Vivo Response Data (Yes/No)
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ypertrophy
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idney_AnyLes
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enFetal
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ffspringSurvival
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ghtRed
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idney
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utcome
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at_PregRel
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nyLes
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eoplasLes
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eoplasLes
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ors
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idney_Nephropathy
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ecrosis
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estat_Interval
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In Vitro Nominal AC50 and LEC Concentrations – Discretized In Vivo Response Data (Yes/No)
In Vitro Oral Equivalent Dose – Discretized In Vivo Response Data (Yes/No)
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idney_AnyLes
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enFetal
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idney
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nyLes
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eoplasLes
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ors
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eoplasLes
C_Rat_Thyroid_ProliferatLes
C_Rat_Thyroid_Tum
ors
M_Rat_Fem_ReproductTract
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idney_Nephropathy
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ecrosis
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C_Rat_Spleen_Path
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estat_Interval
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In Vitro Oral Equivalent Dose – Discretized In Vivo Response Data (Yes/No)
In Vitro Nominal AC50 and LEC Concentrations – Discretized In Vivo Response Data (Yes/No)
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ypertrophy
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ghtRed
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at_PregRel
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eoplasLes
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ors
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eoplasLes
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ors
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ecrosis
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C_Rat_Spleen_Path
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M_Rat_LactationPND21
In Vitro Oral Equivalent Dose – Discretized In Vivo Response Data (Yes/No)
In Vitro Nominal AC50 and LEC Concentrations – Discretized In Vivo Response Data (Yes/No)
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V
00.10.20.30.40.50.60.70.80.91
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nyLes
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ypertrophy
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ghtRed
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at_PregRel_PregLoss
D_Rat_M
at_PregRel
D_Rat_Prenatal_Loss
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C_Rat_Eye_AnyLes
C_Rat_Liver_N
eoplasLes
C_Rat_Liver_Tum
ors
C_Rat_ThyrGl_PreneoplastLes
C_Rat_Thyroid_N
eoplasLes
C_Rat_Thyroid_ProliferatLes
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ors
M_Rat_Fem_ReproductTract
C_Rat_Kidney_Nephropathy
C_Rat_Liver_N
ecrosis
C_Rat_Spleen_AnyLes
C_Rat_Spleen_Path
C_Rat_Testes_AnyLes
M_Rat_Gestat_Interval
M_Rat_LactationPND21
In Vitro Oral Equivalent Dose – Discretized In Vivo Response Data (Yes/No)
In Vitro Nominal AC50 and LEC Concentrations – Discretized In Vivo Response Data (Yes/No)
