TOPOLOGICAL INDEXES AND R(M) VALUES FOR PHENOL AND ISOMERIC CHLOROPHENOLS IN STRUCTURE - BIOLOGICAL-ACTIVITY STUDIES .8.

Phenol and selected isomeric chlorophenols have been separated by TLC on silanized silica gel. Values of R(M), minimum lethal dose log MLD, and toxicity log LC(50) were correlated with energy effect E (related to pi-energy and hydrogen-bonding energy), pK(a) values, and with nume rical values of the topological indexes M, (0)k(v), (1)k(v), (2)k(v), (3)k(v), W, A, I-B, B-0, B-1, B-2, B-2(q), B-3 B-3(q), C, D, and chi(0 12). Many correlation equations with high correlation coefficients (r > 0.95) have enabled prediction of R(M), log MLD, and log LC(50) value s. The greatest number of significant correlation equations was obtain ed for the topological indexes (2)k(v), W, A, B-2, B-2(q), B-3(q), D, and k(012). By suitable transformation of some of the equations obtain ed it has been possible to derive nerv correlation equations enabling calculation of minimum lethal dose log MLD and toxicological propertie s log LC(50). This has led to specific principles for analytical ident ification of the compounds and prediction of their biological properti es. These investigations had semi - quantitative characters.