Prediction of environmental properties in water-soil-air systems for phthalates

In this paper, environmentally key properties including aqueous solubilities (S(W)), vapor pressures (V(P)), sorption coefficients (K(OC)), octanol-water (K(OW)), octanol-air (K(OA)) and air-water (K(AW)) partition coefficients of 53 phthalates are studied by the quantitative structure-property relationship models by means of previously proposed Lu index. Reliable models are obtained to estimate Log S(W), solubility in air (Log S(A)), Log K(OC) and Log K(OW) for phthalates with the correlation coefficients of estimations (R) being 0.9869, 0.9461, 0.8880 and 0.9836, and the standard errors being 0.44, 0.27, 0.52 and 0.40, respectively. The predictive ability of the constructed models is demonstrated by the correlation coefficients (R(CV)) in the leave-one-out cross validation procedures being 0.9709, 0.9218, 0.8089 and 0.9784, and the corresponding standard errors (s(CV)) being 0.47, 0.34, 0.67 and 0.47, respectively. The properties of K(AO) and K(AW) for the phthalates are calculated by the predicted S(W), S(A), and K(OW) values.