Quantitative structure‐activity relationship studies of acute toxicity (LD₅₀) in a large series of herbicidal benzimidazoles

Abstract

Abstract Quantitative structure‐activity relationship (QSAR) studies have been carried out on oral rat LD 50 values, for 129 herbicidal (trifluoromethyl)benzimidazoles, by multiple regression analyses, using computer‐generated descriptors to represent chemical structure, at several levels of specificity. The results permit rationalisation of the structure‐toxicity relationship, particularly the effect of substituent interactions, and allows reliable ‘rough estimate’ prediction of toxicity. However, reliable predictions of high accuracy are not feasible, even from analysis of this large, consistent, congeneric set of data, thus casting doubt on the suitability of the LD 50 as a biological end‐point for a QSAR.