A novel three-dimensional QSAR procedure. Voronoi field analysis was written by Chuman, Hiroshi;Karasawa, Mami;Fujita, Toshio. And the article was included in Quantitative Structure-Activity Relationships in 1998.Safety of 3-(Bromomethyl)benzoic acid This article mentions the following:
A new procedure for 3D-QSAR analyses is proposed. The steric and electrostatic potential indexes are calculated/estimated at lattice points, but the indexes are manipulated to be assigned to superposed mol. regions defined by the Voronoi polyhedral division. The number of the descriptors from which latent variables are extracted by the partial least squares procedure is much lower than that used in the SYBYL-CoMFA. As the steric potential function, the hard-sphere model was used instead of the Lennard-Jones equation. The partial least squares procedure was applied to steric and electrostatic field variables, sep., so as to make the physicochem. meaning of the latent variables easily understandable. The procedure is shown to work almost equivalently with or even better than the classical QSAR as well as the conventional 3D-QSAR such as the CoMFA. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8Safety of 3-(Bromomethyl)benzoic acid).
3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Organo bromine compounds are versatile compounds and are widely used in diverse fields. Organo bromine derivatives are used in the dye sector, as an indicator in analytical chemistry (Bromothymol blue is a popular indicator). One prominent application of synthetic organobromine compounds is the use of polybrominated diphenyl ethers as fire-retardants, and in fact fire-retardant manufacture is currently the major industrial use of the element bromine.Safety of 3-(Bromomethyl)benzoic acid
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary