Classical and Three-Dimensional QSAR in Agrochemistry

This volume was developed from a symposium sponsored by the Division of Agrochemicals at the 208th National Meeting of the American Chemical Society in the fall of 1994. This reviewer attended most of the presentations at that symposium and was impressed at the time with the breadth of subjects and the caliber of the presentations. This volume generally preserves the high standards set at the meeting. The volume consists of 24 chapters, of which two are introductions by the editors. The remainder are divided into four sections, titled “Partitioning,” “Transport and Environmental Toxicology,” “Traditional QSAR and Molecular Modeling,” and “Newer Computational-Based Methods”. A few chapters are overviews of some aspect of QSAR in agrochemistry, but most are descriptions of emerging techniques, many of which were developed by the authors of the respective chapters. Particularly noteworthy are Fujita’s reports on bioisosteric transformations and on a new hydrophobicity parameter applicable to oligopeptides, the explanation of scaled rank-sum statistics by R. D. Clark et al., Y. C. Martin’s presentation of a method for addressing the alignment problem in CoMFA, and the demonstration by I. Moriguchi et al. of the use of fuzzy adaptive least-squares to noncongeneric QSAR. Other readers may have a different list of favorites, but there is abundant material to choose from. Many of the methods rely on quantum mechanical calculations, which have historically been the province of mainframes, but these calculations will become accessible to many more researchers as desktop computers continue to become more powerful. It is perhaps a sign of changing times that no paper even mentions chemical graph theory. As in nearly all symposium volumes, quality varies from one author to the next, but in this volume the good easily outnumber the bad. This reviewer found it particularly impressive that, in almost every case, techniques are presented with worked-out examples and in sufficient detail that a reader could not only follow the examples but also actually try out a technique in his or her own research. Thus, workers active in QSAR will find not only a summary of the state of the art but also many ideas for new approaches to their own data and interests. The volume might serve as an excellent starting point for anyone interested in learning and trying new methods in QSAR. At over $0.25 per page, the price seems a little high, but it is probably not out of line with today’s specialty scientific book market. This review was written by Gordon Cash in his private capacity. No official support or endorsement by the Environmental Protection Agency is intended or should be inferred. Gordon G. Cash United States En Vironmental Protection Agency