TY - JOUR
T1 - Predicting acute toxicity (LC50) of benzene derivatives using theoretical molecular descriptors
T2 - a hierarchical QSAR approach.
AU - Gute, B. D.
AU - Basak, S. C.
PY - 1997
Y1 - 1997
N2 - Four classes of theoretical structural parameters, viz., topostructural, topochemical, geometrical and quantum chemical descriptors, have been used in the development of quantitative structure-activity relationship (QSAR) models for a set of sixty-nine benzene derivatives. None of the individual classes of parameters was very effective in predicting toxicity. A hierarchical approach was followed in using a combination of the four classes of indices in QSAR model development. The results show that the hierarchical QSAR approach using the algorithmically derived molecular descriptors can estimate the LC50 values of the benzene derivatives reasonably well.
AB - Four classes of theoretical structural parameters, viz., topostructural, topochemical, geometrical and quantum chemical descriptors, have been used in the development of quantitative structure-activity relationship (QSAR) models for a set of sixty-nine benzene derivatives. None of the individual classes of parameters was very effective in predicting toxicity. A hierarchical approach was followed in using a combination of the four classes of indices in QSAR model development. The results show that the hierarchical QSAR approach using the algorithmically derived molecular descriptors can estimate the LC50 values of the benzene derivatives reasonably well.
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U2 - 10.1080/10629369708039127
DO - 10.1080/10629369708039127
M3 - Article
C2 - 9501507
AN - SCOPUS:0031305152
VL - 7
SP - 117
EP - 131
JO - SAR and QSAR in Environmental Research
JF - SAR and QSAR in Environmental Research
SN - 1062-936X
IS - 1-4
ER -