335 Appendix I Physicochemical Parameter Histograms 6005004003002001000 15 10 5 0 Molecular weight Frequency Human developmental toxicants - molecular weight Positive Negative 6005004003002001000 15 10 5 0 Frequency Human growth retardation - molecular weight Molecular weight 7229_book.fm Page 335 Friday, June 30, 2006 3:08 PM © 2007 by Taylor & Francis Group, LLC 336 Human Developmental Toxicants 6005004003002001000 15 10 5 0 Human death - molecular weight Frequency Molecular weight Positive Negative 6005004003002001000 15 10 5 0 Human malformation - molecular weight Frequency Molecular weight Positive Negative Positive Negative 6005004003002001000 15 10 5 0 Molecular weight Human functional deficit - molecular weight Frequency 7229_book.fm Page 336 Friday, June 30, 2006 3:08 PM © 2007 by Taylor & Francis Group, LLC Physicochemical Parameter Histograms 337 50045040035030025020015010050 10 5 0 Human developmental toxicants - molecular volume Frequency Molecular volume 50045040035030025020015010050 10 5 0 Human growth retardation - molecular volume Positive Negative Frequency Molecular volume 50045040035030025020015010050 10 5 0 Frequency Human death - molecular volume Positive Negative Molecular volume 7229_book.fm Page 337 Friday, June 30, 2006 3:08 PM © 2007 by Taylor & Francis Group, LLC 338 Human Developmental Toxicants 50045040035030025020015010050 10 5 0 Molecular volume Positive Negative Human malformation - molecular volume Frequency Positive Negative 50045040035030025020015010050 10 5 0 Human functional deficit - molecular volume Molecular volume Frequency 1.521.441.361.281.201.121.040.960.880.80 8 7 6 5 4 3 2 1 0 Human developmental toxicants - density Frequency Density 7229_book.fm Page 338 Friday, June 30, 2006 3:08 PM © 2007 by Taylor & Francis Group, LLC Physicochemical Parameter Histograms 339 Negative 1.521.441.361.281.201.121.040.960.880.80 8 7 6 5 4 3 2 1 0 Human growth retardation - density Frequency Density Positive Positive 1.521.441.361.281.201.121.040.960.880.80 8 7 6 5 4 3 2 1 0 Human death - density Frequency Density Negative Positive Negative 1.521.441.361.281.201.121.040.960.880.80 8 7 6 5 4 3 2 1 0 Human malformation - density Frequency Density 7229_book.fm Page 339 Friday, June 30, 2006 3:08 PM © 2007 by Taylor & Francis Group, LLC 340 Human Developmental Toxicants Positive Negative 1.521.44 8 7 6 5 4 3 2 1 0 Human functional deficit - density Frequency 1.361.281.201.121.040.960.880.80 Density 7006005004003002001000 9 8 7 6 5 4 3 2 1 0 Human developmental toxicants - surface area Frequency Surface area 7006005004003002001000 9 8 7 6 5 4 3 2 1 0 Human growth retardation - surface area Frequency Surface area Positive Negative 7229_book.fm Page 340 Friday, June 30, 2006 3:08 PM © 2007 by Taylor & Francis Group, LLC Physicochemical Parameter Histograms 341 7006005004003002001000 9 8 7 6 5 4 3 2 1 0 Frequency Human death - surface area Surface area Positive Negative 7006005004003002001000 9 8 7 6 5 4 3 2 1 0 Human malformation - surface area Frequency Surface area Positive Negative 7006005004003002001000 9 8 7 6 5 4 3 2 1 0 Human functional deficit - surface area Positive Negative Frequency Surface area 7229_book.fm Page 341 Friday, June 30, 2006 3:08 PM © 2007 by Taylor & Francis Group, LLC 342 Human Developmental Toxicants 6420 −2−4−6 15 10 5 0 LogP Human developmental toxicants - LogP Frequency −12 −10 −8 6420 −2−4−6−8−10−12 15 10 5 0 LogP Human growth retardation - LogP Positive Negative Frequency 6420 −2 −4 −6 −8 −10 −12 15 10 5 0 LogP Human death - LogP Frequency Positive Negative 7229_book.fm Page 342 Friday, June 30, 2006 3:08 PM © 2007 by Taylor & Francis Group, LLC Physicochemical Parameter Histograms 343 6420 −2 −4−6 −8 −10 −12 15 10 5 0 LogP Human malformation - LogP Positive Negative Frequency 6 4 2 0−2 −4 −6 −8 −10 −12 15 10 5 0 LogP Positive Negative Human functional deficit - LogP Frequency 20100 8 7 6 5 4 3 2 1 0 Frequency Human developmental toxicants - HLB HLB 7229_book.fm Page 343 Friday, June 30, 2006 3:08 PM © 2007 by Taylor & Francis Group, LLC 344 Human Developmental Toxicants 20100 8 7 6 5 4 3 2 1 0 Frequency Human growth retardation - HLB Positive Negative HLB 20 10 0 8 7 6 5 4 3 2 1 0 Positive Negative Frequency Human death - HLB HLB 20100 8 7 6 5 4 3 2 1 0 Positive Negative Human malformation - HLB Frequency HLB 7229_book.fm Page 344 Friday, June 30, 2006 3:08 PM © 2007 by Taylor & Francis Group, LLC [...]... 30, 2006 3:08 PM 352 Human Developmental Toxicants Human developmental toxicants - H-bond acceptor Frequency 20 10 0 0 1 2 3 4 H-bond acceptor 5 6 7 Human growth retardation - H-bond acceptor Positive Negative Frequency 20 10 0 0 1 2 3 4 H-bond acceptor 5 6 7 Human death - H-bond acceptor Positive Negative Frequency 20 10 0 0 1 © 2007 by Taylor & Francis Group, LLC 2 3 4 H-bond acceptor 5 6 7 7229_book.fm... 30, 2006 3:08 PM 364 Human Developmental Toxicants Human growth retardation - HOMO Positive Negative Frequency 10 5 0 −12.5 −12.0 11. 5 11. 0 −10.5 −10.0 −9.5 −9.0 −8.5 −8.0 −7.5 HOMO Human death - HOMO Positive Negative Frequency 10 5 0 −12.5 −12.0 11. 5 11. 0 −10.5 −10.0 −9.5 −9.0 −8.5 −8.0 −7.5 HOMO Human malformation - HOMO Positive Negative Frequency 10 5 0 −12.5 −12.0 11. 5 11. 0 −10.5 −10.0 −9.5... 7229_book.fm Page 354 Friday, June 30, 2006 3:08 PM 354 Human Developmental Toxicants Human growth retardation - H-bond donor Positive Negative Frequency 20 10 0 0.0 0.5 1.0 1.5 2.0 2.5 3.0 H-bond donor 3.5 4.0 4.5 Human death - H-bond donor Positive Negative Frequency 20 10 0 0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0 4.5 H-bond donor Human malformation - H-bond donor Positive Negative Frequency 20 10 0 0.0... Physicochemical Parameter Histograms 353 Human malformation - H-bond acceptor Positive Negative Frequency 20 10 0 0 1 2 3 4 H-bond acceptor 5 6 7 Human functional deficit - H-bond acceptor Positive Negative Frequency 20 10 0 0 1 2 3 4 5 6 7 H-bond acceptor Human developmental toxicants - H-bond donor Frequency 20 10 0 0.0 0.5 © 2007 by Taylor & Francis Group, LLC 1.0 1.5 2.0 2.5 3.0 H-bond donor 3.5 4.0 4.5 7229_book.fm... 367 Human developmental toxicants - dipole Frequency 10 5 0 0 1 2 3 4 Dipole 5 6 7 8 Human growth retardation - dipole Frequency 10 Positive Negative 5 0 0 1 2 3 4 Dipole 5 6 7 8 Human death - dipole Positive Negative Frequency 10 5 0 0 1 © 2007 by Taylor & Francis Group, LLC 2 3 4 Dipole 5 6 7 8 7229_book.fm Page 368 Friday, June 30, 2006 3:08 PM 368 Human Developmental Toxicants Human malformation -. .. 357 Human developmental toxicants - MR Frequency 10 5 0 0 20 40 60 80 100 120 140 160 MR Human growth retardation - MR Positive Negative Frequency 10 5 0 0 20 40 60 80 MR 100 120 140 160 Human death - MR Positive Negative Frequency 10 5 0 0 20 © 2007 by Taylor & Francis Group, LLC 40 60 80 MR 100 120 140 160 7229_book.fm Page 358 Friday, June 30, 2006 3:08 PM 358 Human Developmental Toxicants Human. .. Human developmental toxicants - dispersion 8 7 Frequency 6 5 4 3 2 1 0 15 20 Dispersion 25 Human growth retardation - dispersion Positive Negative 8 7 Frequency 6 5 4 3 2 1 0 15 20 Dispersion 25 Human death - dispersion Positive Negative 8 7 Frequency 6 5 4 3 2 1 0 15 © 2007 by Taylor & Francis Group, LLC 20 Dispersion 25 7229_book.fm Page 348 Friday, June 30, 2006 3:08 PM 348 Human Developmental Toxicants. .. surface area 500 600 7229_book.fm Page 362 Friday, June 30, 2006 3:08 PM 362 Human Developmental Toxicants Human developmental toxicants - polar surface area Frequency 20 10 0 0 100 200 300 Polar surface area Human growth retardation - polar surface area Frequency 20 Positive Negative 10 0 0 100 200 Polar surface area 300 Human death - polar surface area Frequency 20 Positive Negative 10 0 0 100 200 Polar... 3.0 H-bond donor 3.5 4.0 4.5 7229_book.fm Page 355 Friday, June 30, 2006 3:08 PM Physicochemical Parameter Histograms 355 Human functional deficit - H-bond donor Positive Negative Frequency 20 10 0 0.0 0.5 1.0 1.5 2.0 2.5 3.0 H-bond donor 3.5 4.0 4.5 Human developmental toxicants - % hydrophilic surface area 8 7 Frequency 6 5 4 3 2 1 0 0 10 20 30 40 50 60 70 80 90 100 % Hydrophilic surface area Human. .. Page 365 Friday, June 30, 2006 3:08 PM Physicochemical Parameter Histograms 365 Human functional deficit - HOMO Positive Negative Frequency 10 5 0 −12.5 −12.0 11. 5 11. 0 −10.5 −10.0 −9.5 −9.0 −8.5 −8.0 −7.5 HOMO Human developmental toxicants - LUMO Frequency 20 10 0 −6 −5 −4 −3 −2 −1 LUMO 0 1 2 3 Human growth retardation - LUMO Frequency 20 Positive Negative 10 0 −6 −5 −4 © 2007 by Taylor & Francis . Toxicants 76543210 20 10 0 Frequency H-bond acceptor Human developmental toxicants - H-bond acceptor 76543210 20 10 0 Positive Negative Human growth retardation - H-bond acceptor Frequency H-bond acceptor 76543210 20 10 0 Positive Negative Human. 350 Human Developmental Toxicants 1614121086420 10 5 0 Positive Negative Frequency Polarity Human functional deficit - polarity 3020100 10 5 0 Frequency Human developmental toxicants - hydrogen. Toxicants 252015 8 7 6 5 4 3 2 1 0 Positive Negative Frequency Dispersion Human malformation - dispersion 252015 8 7 6 5 4 3 2 1 0 Positive Negative Frequency Dispersion Human functional deficit - dispersion 1614121086420 10 5 0 Human developmental toxicants - polarity Frequency Polarity