diff --git a/Vancomycin.json b/Vancomycin.json index ee06819..c27f72e 100644 --- a/Vancomycin.json +++ b/Vancomycin.json @@ -1,5 +1,5 @@ { - "Version": 75, + "Version": 76, "Individuals": [ { "Name": "Adult Male Boeckh 1988", @@ -17520,39 +17520,7 @@ "Unit": "Log Units", "ValueOrigin": { "Source": "ParameterIdentification", - "Method": "ParameterIdentification", - "Description": "Value updated from 'PI Fit adults Dist.Models 2' on 2019-05-10 11:00" - } - } - ] - }, - { - "Name": "LogP_Zhou", - "IsDefault": false, - "Parameters": [ - { - "Name": "Lipophilicity", - "Value": -4.41, - "Unit": "Log Units", - "ValueOrigin": { - "Source": "Publication", - "Description": "Zhou 2016" - } - } - ] - }, - { - "Name": "LogP ALOGPS", - "IsDefault": false, - "Parameters": [ - { - "Name": "Lipophilicity", - "Value": 1.11, - "Unit": "Log Units", - "ValueOrigin": { - "Source": "Database", - "Method": "Other", - "Description": "Drugbank.ca calculated ALOGPS" + "Method": "ParameterIdentification" } } ] @@ -17568,24 +17536,7 @@ "Value": 0.67, "ValueOrigin": { "Source": "ParameterIdentification", - "Method": "ParameterIdentification", - "Description": "Value updated from 'Parameter Identification 3' on 2018-07-13 11:16" - } - } - ] - }, - { - "Name": "Zhou 2016", - "IsDefault": false, - "Species": "Human", - "Parameters": [ - { - "Name": "Fraction unbound (plasma, reference value)", - "Value": 0.48, - "ValueOrigin": { - "Source": "Publication", - "Method": "Other", - "Description": "Zhou 2016" + "Method": "ParameterIdentification" } } ] @@ -17593,41 +17544,26 @@ ], "Solubility": [ { - "Name": "Measurement", + "Name": "Drugbank", "Parameters": [ { "Name": "Solubility at reference pH", - "Value": 1000.0, + "Value": 225.0, "Unit": "mg/l", "ValueOrigin": { - "Source": "Unknown", - "Method": "Assumption" + "Source": "Internet", + "Description": "Drugbank" } }, { "Name": "Reference pH", "Value": 7.0, "ValueOrigin": { - "Source": "Unknown", - "Method": "Assumption" + "Source": "Internet", + "Description": "Drugbank" } } ] - }, - { - "Name": "Drugbank", - "IsDefault": false, - "Parameters": [ - { - "Name": "Solubility at reference pH", - "Value": 225.0, - "Unit": "mg/l" - }, - { - "Name": "Reference pH", - "Value": 7.0 - } - ] } ], "PkaTypes": [ @@ -17637,7 +17573,7 @@ "ValueOrigin": { "Source": "Publication", "Method": "Other", - "Description": "Radke_2017_Development of a pbpk modelling approach to predict the pk of vancomycin in...pdf, Table 1" + "Description": "Radke 2017" } }, { @@ -17646,7 +17582,7 @@ "ValueOrigin": { "Source": "Publication", "Method": "Other", - "Description": "Radke_2017_Development of a pbpk modelling approach to predict the pk of vancomycin in...pdf, Table 1" + "Description": "Radke 2017" } }, { @@ -17655,7 +17591,7 @@ "ValueOrigin": { "Source": "Publication", "Method": "Other", - "Description": "Radke_2017_Development of a pbpk modelling approach to predict the pk of vancomycin in...pdf, Table 1" + "Description": "Radke 2017" } } ], @@ -17669,9 +17605,9 @@ "Name": "GFR fraction", "Value": 1.0, "ValueOrigin": { - "Source": "ParameterIdentification", - "Method": "ParameterIdentification", - "Description": "Value updated from 'Parameter Identification 3' on 2018-07-13 11:16" + "Source": "Publication", + "Method": "Other", + "Description": "Zhou 2016" } } ] @@ -17706,27 +17642,11 @@ } } ] - }, - { - "InternalName": "KidneyClearance", - "DataSource": "Radtke2017", - "Species": "Human", - "Parameters": [ - { - "Name": "Fraction unbound (experiment)", - "Value": 0.67 - }, - { - "Name": "Plasma clearance", - "Value": 0.95, - "Unit": "ml/min/kg" - } - ] } ], "CalculationMethods": [ - "Cellular partition coefficient method - Berezhkovskiy", - "Cellular permeability - PK-Sim Standard" + "Cellular partition coefficient method - Schmitt", + "Cellular permeability - Charge dependent Schmitt" ], "Parameters": [ { @@ -17736,7 +17656,7 @@ "ValueOrigin": { "Source": "Publication", "Method": "Other", - "Description": "Radke_2017_Development of a pbpk modelling approach to predict the pk of vancomycin in...pdf" + "Description": "Radke 2017" } } ] @@ -18052,7 +17972,7 @@ "Type": "X", "GridLines": true, "Visible": true, - 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"Color": "0, 128, 0", + "Color": "#008000", "LegendIndex": 3, "LineStyle": "None", "Symbol": "Circle" @@ -21111,7 +21959,7 @@ "Y": "Healy_1987_Figure1.500mgPer6h|ObservedData|Peripheral Venous Blood|Plasma|Vancomycin|Concentration (µg/mL]", "CurveOptions": { "VisibleInLegend": false, - "Color": "255, 0, 255", + "Color": "#FF00FF", "LegendIndex": 4, "LineStyle": "None", "Symbol": "Circle" @@ -21122,7 +21970,7 @@ "X": "Time", "Y": "Healy1987_1gBID|Organism|PeripheralVenousBlood|Vancomycin|Plasma (Peripheral Venous Blood)", "CurveOptions": { - "Color": "0, 128, 0", + "Color": "#008000", "LegendIndex": 5 } }, @@ -21131,7 +21979,7 @@ "X": "Time", "Y": "Healy1987_0.5gPer6h|Organism|PeripheralVenousBlood|Vancomycin|Plasma (Peripheral Venous Blood)", "CurveOptions": { - "Color": "255, 0, 255", + "Color": "#FF00FF", "LegendIndex": 6 } }, @@ -21140,7 +21988,7 @@ "X": "Time", "Y": "Boeckh1988_1g|Organism|PeripheralVenousBlood|Vancomycin|Plasma (Peripheral Venous Blood)", "CurveOptions": { - "Color": "255, 0, 0", + "Color": "#FF0000", "LegendIndex": 7 } }, @@ -21149,7 +21997,7 @@ "X": "Time", "Y": "Boeckh 1988 Figure 1 0.5mg|Organism|PeripheralVenousBlood|Vancomycin|Plasma (Peripheral Venous Blood)", "CurveOptions": { - "Color": "0, 0, 255", + "Color": "#0000FF", "LegendIndex": 8 } }, @@ -21158,7 +22006,7 @@ "X": "Time", "Y": "Healy1987_1gBID|Organism|PeripheralVenousBlood|Vancomycin|Plasma (Peripheral Venous Blood)", "CurveOptions": { - "Color": "0, 128, 0", + "Color": "#008000", "LegendIndex": 9 } }, @@ -21167,7 +22015,7 @@ "X": "Time", "Y": "Healy1987_0.5gPer6h|Organism|PeripheralVenousBlood|Vancomycin|Plasma (Peripheral Venous Blood)", "CurveOptions": { - "Color": "255, 0, 255", + "Color": "#FF00FF", "LegendIndex": 10 } }, @@ -21176,7 +22024,7 @@ "X": "Time", "Y": "Boeckh1988_1g|Organism|PeripheralVenousBlood|Vancomycin|Plasma (Peripheral Venous Blood)", "CurveOptions": { - "Color": "255, 0, 0", + "Color": "#FF0000", "LegendIndex": 11 } }, @@ -21185,7 +22033,7 @@ "X": "Time", "Y": "Boeckh 1988 Figure 1 0.5mg|Organism|PeripheralVenousBlood|Vancomycin|Plasma (Peripheral Venous Blood)", "CurveOptions": { - "Color": "0, 0, 255", + "Color": "#0000FF", "LegendIndex": 12 } }, @@ -21194,7 +22042,7 @@ "X": "Time", "Y": "Healy1987_1gBID|Organism|PeripheralVenousBlood|Vancomycin|Plasma (Peripheral Venous Blood)", "CurveOptions": { - 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"Color": "0, 0, 255", + "Color": "#0000FF", "LegendIndex": 2, "LineStyle": "None", "Symbol": "Diamond" @@ -21615,7 +22463,7 @@ "X": "Vancomycin.boeckh1988_fig1.1g TAD|ObservedData|Peripheral Venous Blood|Plasma|Vancomycin|Concentration ", "Y": "Boeckh1988_1g|Organism|PeripheralVenousBlood|Vancomycin|Plasma (Peripheral Venous Blood)", "CurveOptions": { - "Color": "0, 128, 0", + "Color": "#008000", "LegendIndex": 3, "LineStyle": "None", "Symbol": "Diamond" @@ -21626,7 +22474,7 @@ "X": "Vancomycin.boeckh1988_fig1.0.5g TAD|ObservedData|Peripheral Venous Blood|Plasma|Vancomycin|Concentration ", "Y": "Boeckh 1988 Figure 1 0.5mg|Organism|PeripheralVenousBlood|Vancomycin|Plasma (Peripheral Venous Blood)", "CurveOptions": { - "Color": "255, 0, 255", + "Color": "#FF00FF", "LegendIndex": 4, "LineStyle": "None", "Symbol": "Diamond" @@ -21650,8 +22498,8 @@ "Settings": { "SideMarginsEnabled": true, "LegendPosition": "Bottom", - "BackColor": "Transparent", - "DiagramBackColor": "White" + "BackColor": "#FFFFFF", + "DiagramBackColor": "#FFFFFF" } } }, @@ -21666,7 +22514,7 @@ "Type": "X", "GridLines": false, "Visible": true, - 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"Color": "0, 128, 0", + "Color": "#008000", "LegendIndex": 3, "LineStyle": "None", "Symbol": "Circle" @@ -21725,7 +22573,7 @@ "X": "", "Y": "Healy1987_0.5gPer6h|Organism|PeripheralVenousBlood|Vancomycin|Healy_1987_Figure1.500mgPer6h|Plasma (Peripheral Venous Blood)", "CurveOptions": { - "Color": "255, 0, 255", + "Color": "#FF00FF", "LegendIndex": 4, "LineStyle": "None", "Symbol": "Circle" @@ -22138,18 +22986,18 @@ "MolWeight": 1449.3 }, "Values": [ - 32.45899, - 19.03693, - 13.5988207, - 11.03624, - 9.166777, - 5.83100033, - 3.624048, - 2.743387, - 1.536024 + 32458.9883, + 19036.93, + 13598.82, + 11036.24, + 9166.776, + 5831.0, + 3624.048, + 2743.38721, + 1536.024 ], "Dimension": "Concentration (mass)", - "Unit": "mg/l" + "Unit": "µg/l" } ], "BaseGrid": { @@ -22256,18 +23104,18 @@ "MolWeight": 1449.3 }, "Values": [ - 48.1525879, - 32.8377, - 25.7382717, - 20.88811, - 16.75642, - 10.17552, - 7.18494, - 5.19236469, - 3.010159 + 48152.59, + 32837.7, + 25738.2715, + 20888.11, + 16756.42, + 10175.5205, + 7184.94, + 5192.36475, + 3010.159 ], "Dimension": "Concentration (mass)", - 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