Doplňte vybarvená pole Aronson et al 2006 Table 4 Descriptor model output half-life (days) Chemical Smiles Cas No Log Kaw Log Kow BIOWIN3 t½ (Days) BIOWIN4 t½ (Days) Hours >4.75 0.17 n hexane C(CCCC)C 110-54-3 1.87 3.9 Hours-days 4.25-4.75 1.25 cyclohexane C(CCCC1)C1 110-82-7 0.79 3.44 Days 3.75-4.25 2.33 p-xylene c(ccc(c1)C)(c1)C 106-42-3 -0.55 3.15 Days–weeks 3.25–3.75 8.67 "1,4-dichlorobenzene" c(ccc(c1)Cl)(c1)Cl 106-46-7 -1.01 3.44 Weeks 2.75–3.25 15 octachlorodibenzo-p-dioxin Clc3c(Cl)c(Cl)c2Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Oc2c3Cl 3268-87-9 -3.06 7.57 Weeks–months 2.25–2.75 37.5 "2,2',3,4,5,5',6’-octachlorobiphenyl" c1(Cl)c(Cl)cc(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2 52663-75-9 -3.39 8.91 Months 1.75–2.25 120 octabromodiphenylether Brc1c(c(c(c(c1Br)Br)Br)Br)Oc2cc(c(cc2Br)Br)Br 32536-52-0 -4.6 10.17 Recalcitrant <1.75 180 – 1.25–1.75 240 – <1.25 720 Regression line Score t 1/2 0 1 2 3 4 5 ##### Sheet/List 2 ##### Coefficients from Table 1 in Boethling et al (1994) primary coeff ultimate coeff BIOWIN 3 Ultimate biodeg BIOWIN 4 Primary biodeg polycyclic aromatic hydrocarbon (≥4 rings) -0.702 -0.799 Structural fragments Coeff Value Structural fragments Coeff Value unsubstituted aromatic (≤3 rings) -0.343 -0.586 OCDD 8 * Aromatic Chloride -0.2066 -1.6528 8 * Aromatic Chloride -0.1653 -1.3224 tertiary amine -0.288 -0.255 2 * Aromatic Ether -0.0581 -0.1162 2 * Aromatic Ether 0.0771 0.1542 trifluoromethyl (CF3) -0.274 -0.513 aromatic Cl -0.165 -0.207 octa-BDE 8 * Aromatic Bromide -0.1360 -1.0880 8 * Aromatic Bromide -0.1535 -1.228 aromatic Br -0.154 -0.136 1 * Aromatic Ether -0.0581 -0.0581 1 * Aromatic Ether 0.0771 0.0771 carbon with 4 single bonds and no H -0.153 -0.212 aromatic I -0.127 -0.045 aromatic NO2 -0.108 -0.17 aromatic NH2 or NH -0.108 -0.135 aliphatic Cl -0.101 -0.173 alkyl substituent on aromatic ring -0.069 -0.075 cyanideinitrile (C≡N) -0.065 -0.082 triazine ring -0.058 -0.246 azo group (N=N) -0.053 -0.3 ketone (CC(=O)C) -0.022 -0.023 pyridine ring -0.019 -0.214 aliphatic ether -0.0097 -0.0087 molecular weight -0.00144 -0.00221 unsubstituted phenyl group (C6H5) 0.0049 0.022 aromatic (C(=O)OH) 0.0078 0.088 N-nitroso (NN=O) 0.019 -0.385 aromatic sulfonic acid or salt 0.022 0.142 aliphatic Br 0.035 0.029 aromatic OH 0.04 0.056 aliphatic NH2 or NH 0.043 0.024 aromatic ether 0.077 -0.058 aliphatic OH 0.129 0.16 aromatic F 0.135 -0.407 aliphatic sulfonic acid or salt 0.177 0.193 caibamate 0.194 -0.047 aldehyde (CHO) 0.197 0.022 amide (C(=O)N or C(=S)N) 0.205 -0.054 ester (C(=O)OC) 0.229 0.14 linear C4 terminal alkyl (CH2CH2CH2CH3) 0.269 0.298 aliphatic (C(=O)OH) 0.386 0.365 phosphate ester 0.465 0.154 equation constant 3.848 3.199