Rajabi, Mehdi published the artcileQSAR Models for Predicting Aquatic Toxicity of Esters Using Genetic Algorithm-Multiple Linear Regression Methods, SDS of cas: 111-11-5, the main research area is Tetrahymena ester decyl acetate aquatic toxicity QSAR model; GA-MLR; Molecular descriptors; QSAR models; Tetrahymena pyriformis; toxicity of aliphatic esters; validation..
Esters are of great importance in industry, medicine, and space studies. Therefore, studying the toxicity of esters is very important. In this research, a Quant. Structure-Activity Relationship (QSAR) model was proposed for the prediction of aquatic toxicity (log 1/IGC50) of aliphatic esters towards Tetrahymena pyriformis using mol. descriptors. A data set of 48 aliphatic esters was separated into a training set of 34 compounds and a test set of 14 compounds A large number of mol. descriptors were calculated with Dragon software. The Genetic Algorithm (GA) and Multiple Linear Regression (MLR) methods were used to select the suitable descriptors and to generate the correlation models that relate the chem. structural features to the biol. activities. The predictive powers of the MLR models are discussed by using Leave-One-Out (LOO) cross-validation and external test set. The best QSAR model is obtained with R2 value of 0.899, Q2 LOO = 0.928, F = 137.73, RMSE = 0.263. The predictive ability of the GA-MLR model with two selected mol. descriptors is satisfactory and it can be used for designing similar group and predicting of toxicity (log 1/IGC50) of ester derivatives
Combinatorial Chemistry & High Throughput Screening published new progress about Aliphatic esters Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 111-11-5 belongs to class esters-buliding-blocks, name is Methyl octanoate, and the molecular formula is C9H18O2, SDS of cas: 111-11-5.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics