Models For Environmental Properties Of Organic Compounds

Environmental science is a newly-developed world-wide strategic subject , which main topics are pollution prevention and harness. Consequently, the basic of pollution prevention and harness depends on the environmental exposure danger assessment which is mainly composed of the environmental properties of organic pollutants.Some advanced and reliable experimental techniques are utilized to measure some important environmental properties such as the infinite dilution activity coefBcient and the hydrophobic constant of organic compounds. Based on the chemical engineering thermodynamics and the organic molecular structure theory , the corresponding calculation or prediction models are established . The effect of the temperature and the molecular structure on the infinite dilution activity coefficient and the hydrophobic constant are investigated. Introducing the artificial neural network into molecular structure information , we obtain the quantitative structure activity relationship of quinolone compounds.The infinite dilution activity coefficient is one of the real solution characteristics . Then the infinite dilution activity coefficient in water reflects the environmental property of the organic pollutants totally surrounded by water molecules . As an important environmental property which may be directly measured , the infinite dilution activity coefficient is also used to predict other basic environmental properties such as hydrophobic constant, limiting solubility , Henry constant, solution equilibrium constant and so on.The hydrophobic constant is the lipophilic parameter of organic pollutants , which decisively affects many environmental properties of organic molecules such as transfer and distribution in environment , absorption by biological membrane , permeation and curing inside tissue . The hydrophobic constant may further be used to predict some other environmental properties such as solubility of organisms in water , adsorptive coefficient of soil or deposit, biological enriched factor and so on . Moreover , the hydrophobic constant has wide applications in many aspects such as molecular transfer properties across membrane , protein association , receptor affinity , pharmacological activity , medicine design etc.By the double-caldron device with gas-stripping method designed by us , the infinite dilution activity coefficients of volatile organism in water have been experimentally measured at different temperatures . Based on the solution thermodynamics , the temperature effect of the infinite dilution activity coefficients are studied . Then the infinite dilution partial mole entropy and partial mole enthalpy are obtained , respectively. An intersection point rule of the homologous infinite dilution activity coefficient changing with temperature is further proposed for the first time, and it is testified with some cited data and...