Predicting ready biodegradability in the Japanese Ministry of International Trade and Industry test

Two new predictive models for assessing a chemical's biodegradability in th e Japanese Ministry of International Trade and Industry (MITI) ready biodeg radation test have been developed. The new methods use an approach similar to that in the existing BIOWIN(C) program, in which the probability of rapi d biodegradation is estimated by means of multiple linear or nonlinear regr ession against counts of 36 chemical substructures (molecular fragments) pl us molecular weight (mol wt). The data set used to develop the new models c onsisted of results (pass/no pass) from the MITI test for 884 discrete orga nic chemicals. This data set was first divided into randomly selected train ing and validation sets, and new coefficients were derived for the training set using the BIOWIN fragment library and mol wt as independent variables. Based on these results, the fragment library was then mollified by deletin g some fragments and adding or refining others, and the new set of independ ent variables (42 substructures and mol wt) was fit to the MITI data. The r esulting linear and nonlinear regression models accurately classified 81% o f the chemicals in an independent validation set. Like the established BIOW IN models, the MITI models are intended for use in chemical screening and i n setting priorities for further review.