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KMID : 0903520050480040394
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Journal of the Korean Society of Agricultural Chemistry and Biotechnology
2005 Volume.48 No. 4 p.394 ~ p.399
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Comparative Molecular Field Analyses (CoMFA) Models and Their Selectivity for the Herbicidal Activities of New Novel 2-(4-chloro-5-(2-chloroallyloxy)-2-fluorophenyl)-3-thioalkoxy-2,3,4,5,6,7-hexahydroisoindol-1-one Derivatives
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Seong Nak-Do
Song Jong-Hwan
Kang Eun-Kyu
Jeong Hoon-Sung
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Abstract
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The comparative molecular field analyses (CoMFA) models for the herbicidal activities against barnyardgrass (Echinochloa crus-galli) and rice plant (Orysa sativa L.) by the substituent (R) on the hexahydroisoindol-1-one ring in a series of new 2-(4-chloro-5-(2-chloroallyloxy)-2-fluorophenyl)- 3-thioalkoxy-2,3,4,5,6,7-hexahydroisoindol-1-one derivatives were conducted and discussed for selectivity between both plants. The statistical results of the two best models (B2 & R7) showed the best predictability for the herbicidal activities based on the cross-validated value q2 (r2cv. = 0.529~ 0.755) and none cross-validated value (r2 ncv.= 0.937~0.945), respectively. Based on the findings, the predictability and fitness of the model (B2) for barnyard grass was better than that of the model (R7) for rice plant. From the two models and contour maps, it is revealed that the novel selective character for herbicidal activity between the two plants depend on the electrostatic field and steric field for the substituent of ortho-positions on the S-phenyl group as R-substituent in hexahydroisoindol- 1-one ring.
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KEYWORD
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Barnyardgrass (Echinochloa crus-galli), rice plant (Orysa sativa L.), 2-(4-chloro-5-(2-chloroallyloxy)-2-fluorophenyl)-3-thioalkoxy-2, 3, 4, 5, 6, 7-hexahydroisoindol-1-ones, selective herbicidal activity, CoMFA model
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