Multivariate Structure‐Activity Relationships Analysis of Fungicidal and Herbicidal Thiolcarbamates Using Partial Least Squares Method

Abstract

Abstract Eighty‐three thiolcarbamates with fungicidal and herbicidal activities have been analyzed by a partial least squares (PLS) method. A three component PLS2 model based on 5 physicochemical descriptors explains 75.6% of the fungicidal and herbicidal activity data and is highly significant according to the leave‐one‐out procedure. The interpretation of structural requirements for the compounds with both more potent fungicidal and herbicidal activities is quite easy. Candidate thiolcarbamates with both fungicidal and herbicidal activities were proposed based on the PLS2 model. The PLS2 method has a great advantage that it can handle structural descriptor data X and multivariate activity data Y and get a total picture of relationships between X and Y blocks.