Prediction of acute toxicity of organophosphorus pesticides using topological indices.
Topological indices were used in the prediction of the acute toxicity (intraperitoneal and oral LD(50)) of organophosphorus pesticides on rats. Models with six variables for the prediction of LD(50)-i.p. (r = 0.849, Q(2) = 0.613) and eight variables for LD(50)-oral (r = 0.906, Q(2) = 0.701) were selected. External group and cross-validation by use of leave-n-out tests were also performed in order to assess the stability and the prediction performance of the selected topological models.
Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de Valencia, Spain. ramon.garcia@uv.es
R
R
García-Domenech
P
P
Alarcón-Elbal
G
G
Bolas
R
R
Bueno-Marí
F A
FA
Chordá-Olmos
S A
SA
Delacour
M C
MC
Mouriño
A
A
Vidal
J
J
Gálvez
D000284:Administration, Oral; D000818:Animals; D003198:Computer Simulation; D007274:Injections, Intraperitoneal; D007928:Lethal Dose 50; D009943:Organophosphorus Compounds / Q000737:chemistry* / Q000494:pharmacology*; D010575:Pesticides / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D012044:Regression Analysis
D009943:Organophosphorus Compounds; D010575:Pesticides