Partition coefficient, 129, 237, 249, 265, 373
Peak Plasma Concentration (Cmax), 309
Perfluoroheptanoic acid, 317, 327
Perfluorooctane sulfonate, 357
Perfluorooctane sulfonic acid, 317
Persistent, 339, 357, 373, 374
Personalized cardio-oncology, 91
Pharmaceutical industry, 8, 260
Pharmacophore modeling, 183
Phase I transformation, 339
Phase II transformation, 339
PheWAS catalog, 84
Physiochemical properties, 111, 121
Physiologically based toxicokinetics, 22
Point of Departure (POD), 8, 299, 300,
302–304, 306, 308–310
Polarizable continuum model, 344
Polybrominated dibenzo-p-dioxins, 352
Polybrominated diphenyl ester, 30
Porphyrin, 340, 342, 343, 345–347, 350, 353,
358
Post-marketing surveillance, 75, 79, 164, 262,
271
PRank, 6, 159, 161, 165, 166, 168–172, 174,
176
Prediction accuracy, 99, 103, 110, 122, 128,
132, 216, 271
Predictive models, 6, 27, 59, 121, 182, 183,
205, 260, 261, 264, 266, 272, 281, 288,
290, 292, 293, 311, 319, 361, 396, 400
Predictive toxicogenomic space, 67, 69
Predictive toxicology, 3, 7, 19, 20, 100,
102–107, 110–112, 120, 235, 385, 400
Principal component analysis, 60, 129, 221
Probability distribution, 26, 61, 225
Proliferator-activated receptor gamma, 271,
284, 324
Protein data bank, 104, 187, 320
Protein preparation, 187, 192, 193
Protein-protein interactome, 6, 75, 78, 82, 83,
85, 86, 89, 90
Proton transfer, 348
PubChem, 80, 107, 121, 146, 282–286, 321
Q
Quantitative and systems pharmacology, 77
Quantitative High Throughput Screening
(qTHS), 279, 281, 286, 291, 293
Quantitative prediction, 106, 133
Quantitative Structure-Activity Relationship
(QSAR), 5, 7, 8, 19–21, 26–28, 31, 51,
59, 63, 67, 99, 102, 103, 110–112, 119,
133, 183, 216, 218, 227–229, 235–237,
248–250, 252, 260, 264, 268–272, 291,
319, 365–369, 371, 373, 375, 377, 378,
387–389, 392, 395–397, 400
Quantum mechanics, 21, 322, 346, 361
Quartet, 345, 347, 348, 358
R
Range box, 219–221
Rate determining, 348–350, 354, 359
Reaction mechanism, 341, 344, 346, 347
Reactive metabolites, 50, 266, 267
Read-across, 41, 42, 45, 52, 365–367, 371,
373, 375–378
Read across assessment framework, 328
Reasoning engine, 226
Receiver Operating Characteristic (ROC), 165,
166, 288
Recombinant P450 enzymes, 341
Reduction, 17, 60, 111, 122, 128, 129, 131,
134, 145, 221, 339–341, 352
Reference chemical, 108, 111
Refinement, 17, 110, 191, 341
Registration, 7, 17, 101, 244, 252, 301, 367,
368, 397
Registration, Evaluation, Authorisation and
Restriction of Chemicals (REACH), 7,
17, 19, 30, 101, 161, 162, 175, 301, 367,
374, 378, 391, 395
Regulatory agencies, 2, 4, 102, 159, 260, 301
Regulatory science, 1, 4, 7, 8, 91, 161, 396
Reliability, 39, 40, 203, 205, 206, 216–218,
223–229, 280, 281, 290, 325, 368, 371,
373–375, 377, 378, 386, 395, 396
Reliability domain, 219, 225
Replacement, 17, 25, 42, 101, 105, 325, 341
Reproducibility, 8, 39, 134, 163, 282–286, 293,
376, 384–388, 391, 392, 395, 396, 400
Restriction of chemicals, 17, 101
Ribonucleic acid, 6, 141, 145, 187, 303, 304
Risk21, 102
Risk assessment, 1, 6, 7, 15, 17–19, 23, 24, 26,
29, 31, 71, 75, 78, 90, 102, 103, 111,
159–162, 169, 174, 181, 183, 216, 217,
222, 226, 227, 242, 243, 299, 300, 302,
337–339, 360, 378, 385, 391, 393, 395,
400
RNAseq, 301, 305–307
Robust learning, 309, 310
Root-mean-square deviation, 128
Roussel Uclaf causality assessment, 263
R-package, 61, 250
410
Index
Peak Plasma Concentration (Cmax), 309
Perfluoroheptanoic acid, 317, 327
Perfluorooctane sulfonate, 357
Perfluorooctane sulfonic acid, 317
Persistent, 339, 357, 373, 374
Personalized cardio-oncology, 91
Pharmaceutical industry, 8, 260
Pharmacophore modeling, 183
Phase I transformation, 339
Phase II transformation, 339
PheWAS catalog, 84
Physiochemical properties, 111, 121
Physiologically based toxicokinetics, 22
Point of Departure (POD), 8, 299, 300,
302–304, 306, 308–310
Polarizable continuum model, 344
Polybrominated dibenzo-p-dioxins, 352
Polybrominated diphenyl ester, 30
Porphyrin, 340, 342, 343, 345–347, 350, 353,
358
Post-marketing surveillance, 75, 79, 164, 262,
271
PRank, 6, 159, 161, 165, 166, 168–172, 174,
176
Prediction accuracy, 99, 103, 110, 122, 128,
132, 216, 271
Predictive models, 6, 27, 59, 121, 182, 183,
205, 260, 261, 264, 266, 272, 281, 288,
290, 292, 293, 311, 319, 361, 396, 400
Predictive toxicogenomic space, 67, 69
Predictive toxicology, 3, 7, 19, 20, 100,
102–107, 110–112, 120, 235, 385, 400
Principal component analysis, 60, 129, 221
Probability distribution, 26, 61, 225
Proliferator-activated receptor gamma, 271,
284, 324
Protein data bank, 104, 187, 320
Protein preparation, 187, 192, 193
Protein-protein interactome, 6, 75, 78, 82, 83,
85, 86, 89, 90
Proton transfer, 348
PubChem, 80, 107, 121, 146, 282–286, 321
Q
Quantitative and systems pharmacology, 77
Quantitative High Throughput Screening
(qTHS), 279, 281, 286, 291, 293
Quantitative prediction, 106, 133
Quantitative Structure-Activity Relationship
(QSAR), 5, 7, 8, 19–21, 26–28, 31, 51,
59, 63, 67, 99, 102, 103, 110–112, 119,
133, 183, 216, 218, 227–229, 235–237,
248–250, 252, 260, 264, 268–272, 291,
319, 365–369, 371, 373, 375, 377, 378,
387–389, 392, 395–397, 400
Quantum mechanics, 21, 322, 346, 361
Quartet, 345, 347, 348, 358
R
Range box, 219–221
Rate determining, 348–350, 354, 359
Reaction mechanism, 341, 344, 346, 347
Reactive metabolites, 50, 266, 267
Read-across, 41, 42, 45, 52, 365–367, 371,
373, 375–378
Read across assessment framework, 328
Reasoning engine, 226
Receiver Operating Characteristic (ROC), 165,
166, 288
Recombinant P450 enzymes, 341
Reduction, 17, 60, 111, 122, 128, 129, 131,
134, 145, 221, 339–341, 352
Reference chemical, 108, 111
Refinement, 17, 110, 191, 341
Registration, 7, 17, 101, 244, 252, 301, 367,
368, 397
Registration, Evaluation, Authorisation and
Restriction of Chemicals (REACH), 7,
17, 19, 30, 101, 161, 162, 175, 301, 367,
374, 378, 391, 395
Regulatory agencies, 2, 4, 102, 159, 260, 301
Regulatory science, 1, 4, 7, 8, 91, 161, 396
Reliability, 39, 40, 203, 205, 206, 216–218,
223–229, 280, 281, 290, 325, 368, 371,
373–375, 377, 378, 386, 395, 396
Reliability domain, 219, 225
Replacement, 17, 25, 42, 101, 105, 325, 341
Reproducibility, 8, 39, 134, 163, 282–286, 293,
376, 384–388, 391, 392, 395, 396, 400
Restriction of chemicals, 17, 101
Ribonucleic acid, 6, 141, 145, 187, 303, 304
Risk21, 102
Risk assessment, 1, 6, 7, 15, 17–19, 23, 24, 26,
29, 31, 71, 75, 78, 90, 102, 103, 111,
159–162, 169, 174, 181, 183, 216, 217,
222, 226, 227, 242, 243, 299, 300, 302,
337–339, 360, 378, 385, 391, 393, 395,
400
RNAseq, 301, 305–307
Robust learning, 309, 310
Root-mean-square deviation, 128
Roussel Uclaf causality assessment, 263
R-package, 61, 250
410
Index