G2.有机污染物的理化性质 21正辛醇水分配系数(Kow) 定义:分配平衡时某一有机化合物在辛醇相中的浓度Co)与 其在水相中非离解形式浓度(Cw)的比值 O The n-Octanol/water partition coefficient (Kow, P) ●正辛醇的结构;生物体内的脂肪、类脂类物质; 描述疏水性的参数(亲脂性?)
定义：分配平衡时某一有机化合物在辛醇相中的浓度(CO)与 其在水相中非离解形式浓度(CW)的比值. W O OW C C K = The n-Octanol/water partition coefficient (KOW, P) 正辛醇的结构；生物体内的脂肪、类脂类物质； 描述疏水性的参数(亲脂性？) 2.1 正辛醇/水分配系数(KOW) 2. 有机污染物的理化性质
G2.有机污染物的理化性质 halogenated Cl-and C2 CH?CL2 CCl2=CCla compounds alkylated chlorinated 向: benzenes 由于Kow的变化 polychlorinated 452范围很大,通常 OCCa Oo 以 logKow 表示 nthalate polycyclic 其大小。 aromatic hydrocarbons (PAHs) aliphatic hydrocarbons Kow, octanol-water partition constant Figure 5-1. Ranges in octanol-water partition constants(K for some important classes of organic compounds
2. 有机污染物的理化性质 Figure 5-1. Ranges in octanol-water partition constants (Kow) for some important classes of organic compounds. 由于KOW的变化 范围很大，通常 以logKOW表示 其大小
G2.有机污染物的理化性质 如何获取Kow值? (1)直接实验测定; (2)通过水溶解度(S3)估算; (3)通过色谱保留指数估算 (4)碎片常数和结构因子法测定; (5)定量结构性质关系(QSPR)模型;
(1) 直接实验测定； (2) 通过水溶解度(SW)估算； (3) 通过色谱保留指数估算； (4) 碎片常数和结构因子法测定； (5) 定量结构-性质关系(QSPR)模型； 2. 有机污染物的理化性质 如何获取KOW值?
G2.有机污染物的理化性质 ° halogenated. Cr-C4.c0p A saturated and unsaturated hydrocarbons 通过水溶解度 4 miscellaneous aliphatic hydrocarbons ● substituted如 engines (Sx)算 o polycyclic aromatic hydrocarbons polychlorinated biphenyls a phthalate esters …·◇ sulfides, thiols x miscellaneous pesticid 资料来源:R.P I Schwarzenbach IP M. Gschwend. I CH2Cl o D.M. Imboden Or-N-CH-s-PiOC2Hg2 I Environmenta Organic Chemistry, I John wiley ons. nc log Cw. (L, L)(=-log yw w) (mot-L'y Figure 5-2. Plot of log octanol-water partition constants versus log(subcooled liquid aqueous solubilities for a variety of organic compound classes
资料来源：R. P. Schwarzenbach, P. M. Gschwend, D. M. Imboden, Environmental Organic Chemistry, John Wiley & Sons, Inc. Figure 5-2. Plot of log octanol-water partition constants versus log (subcooled) liquid aqueous solubilities for a variety of organic compound classes. 2. 有机污染物的理化性质 通过水溶解度 (SW)估算
G2.有机污染物的理化性质 资料来源:R P Schwarzenba CI ch.P. M Gschwend, D @@, M. Imboden Environment 3 Br al organic Chemistry, 2 John wiley log Kow=5.1log t(min)-1.3 Sons, Inc. 0 2 log retention time(min) Figure 5-3. Relation between log octanol-water partition constants and log retention times on a reversed-phase liquid chromatography system for a series of nonpolar organic compounds(data from Veith et al., 1979)
2. 有机污染物的理化性质 资料来源：R. P. Schwarzenba ch, P. M. Gschwend, D. M. Imboden, Environment al Organic Chemistry, John Wiley & Sons, Inc. Br Cl Cl Cl Cl Cl Cl Cl Cl . . . . . 0 1 2 7 6 5 4 3 2 1 0 log retention time (min) Log KOW log KOW = 5.1log t(min) - 1.3 Figure 5-3. Relation between log octanol-water partition constants and log retention times on a reversed-phase liquid chromatography system for a series of nonpolar organic compounds (data from Veith et al.,1979)