Thermodynamic and Physico-Chemical Descriptors of Chloronaphthalenes: An Attempt to Select Features Explaining Environmental Behavior and Specific Toxic Effects of These Compounds

All 75 congeners of chloronaphthalene were characterized in terms of their enviornmental stability and specific dioxin-like toxicity using a set of 35 physico-chemical descriptors. Principal component analysis (PCA) techniques were used to interpret a prepared basic thermodynamic and physico-chemical property data matrix of polychlorinated naphthalenes. The 4-D model developed based on the PCA of the thermodynamic and physico-chemical data matrix proved capable of explaining 76% of observed total variance. Analysis of the loading plot indicated that the first PC is influenced by parameters describing the degree of chlorination, molecular weight, polarizability, and lipophilicity. The best positively correlated descriptors and the negatively correlated descriptors are identified.