Ranking of aquatic toxicity of esters modelled by QSAR was written by Papa, Ester;Battaini, Francesca;Gramatica, Paola. And the article was included in Chemosphere in 2005.Computed Properties of C7H14O3 The following contents are mentioned in the article:
Alternative methods like predictions based on quant. structure-activity relationships (QSARs) are now accepted to fill data gaps and define priority lists for more expensive and time consuming assessments. A heterogeneous data set of 74 esters was studied for their aquatic toxicity, and available exptl. toxicity data on algae, Daphnia and fish were used to develop statistically validated QSAR models, obtained using multiple linear regression (MLR) by the OLS (ordinary least squares) method and GA-VSS (variable subset selection by genetic algorithms) to predict missing values. An ester aquatic toxicity index (ESATIN) was then obtained by combining, by PCA, exptl. and predicted toxicity data, from which model outliers and esters highly influential due to their structure had been eliminated. Finally this integrated aquatic toxicity index, defined by the PC1 score, was modeled using only a few theor. mol. descriptors. This last QSAR model, statistically validated for its predictive power, could be proposed as a preliminary evaluative method for screening/prioritizing esters according to their integrated aquatic toxicity, just starting from their mol. structure. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Computed Properties of C7H14O3).
Ethyl 3-ethoxypropanoate (cas: 763-69-9) belongs to esters. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.Computed Properties of C7H14O3
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics