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Predicting the toxicity of ionic liquids in leukemia rat cell line by the quantitative structure–activity relationship method using topological indexes / Fangyou Yan in Industrial & engineering chemistry research, Vol. 51 N° 43 (Octobre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 43 (Octobre 2012) . - pp. 13897-13901 Titre : Predicting the toxicity of ionic liquids in leukemia rat cell line by the quantitative structure–activity relationship method using topological indexes Type de document : texte imprimé Auteurs : Fangyou Yan, Auteur ; Shuqian Xia, Auteur ; Qiang Wang, Auteur Année de publication : 2013 Article en page(s) : pp. 13897-13901 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Property  structure  relationship  Ionic  liquid  ToxicityPrediction Résumé : On the basis of the new topological index (TI) proposed in our previous work, a multiple linear regression (MLR) model was developed for predicting the toxicity of ionic liquids (ILs) in Leukemia Rat Cell Line (log EC50 IPC-81). The TI is derived from atom characters (e.g., atom radius, atom electronegativity, etc.) and atom position in the hydrogen-suppressed molecule structure. Because ILs are composed entirely of cations and anions, the TIs are calculated from cation and anion, respectively. A third TI was also proposed to depict the interaction of anion and cation. The toxicity of 173 ILs, which are based on imidazolium (Lm), pyridinium (Py), pyrrolidinium (Pyr), ammonium (Am), phosphonium (Ph), quinolinium (Qu), piperidinium (Pi), and morpholinium (Mo), was calculated by the model. The regression coefficient (R2) and the overall average absolute error (AAE) are 0.938 and 0.226, respectively. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26593315 [article] Predicting the toxicity of ionic liquids in leukemia rat cell line by the quantitative structure–activity relationship method using topological indexes [texte imprimé] / Fangyou Yan, Auteur ; Shuqian Xia, Auteur ; Qiang Wang, Auteur . - 2013 . - pp. 13897-13901. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 43 (Octobre 2012) . - pp. 13897-13901 Mots-clés : Property  structure  relationship  Ionic  liquid  ToxicityPrediction Résumé : On the basis of the new topological index (TI) proposed in our previous work, a multiple linear regression (MLR) model was developed for predicting the toxicity of ionic liquids (ILs) in Leukemia Rat Cell Line (log EC50 IPC-81). The TI is derived from atom characters (e.g., atom radius, atom electronegativity, etc.) and atom position in the hydrogen-suppressed molecule structure. Because ILs are composed entirely of cations and anions, the TIs are calculated from cation and anion, respectively. A third TI was also proposed to depict the interaction of anion and cation. The toxicity of 173 ILs, which are based on imidazolium (Lm), pyridinium (Py), pyrrolidinium (Pyr), ammonium (Am), phosphonium (Ph), quinolinium (Qu), piperidinium (Pi), and morpholinium (Mo), was calculated by the model. The regression coefficient (R2) and the overall average absolute error (AAE) are 0.938 and 0.226, respectively. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26593315