APPLICABILITY OF COMFA IN ECOTOXICOLOGY - A CRITICAL-STUDY ON CHLOROPHENOLS

被引:14
作者
BRIENS, F [1 ]
BUREAU, R [1 ]
RAULT, S [1 ]
ROBBA, M [1 ]
机构
[1] UNIV CAEN,UFR SCI PHARMACEUT,CTR ETUD & RECH MED NORMANDIE,F-14032 CAEN,FRANCE
关键词
D O I
10.1006/eesa.1995.1041
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
Comparative molecular field analysis (CoMFA) is used to relate ecotoxicological data with steric and electrostatic fields of chemicals forming an intentionally selected homogeneous set, the chlorophenols, for which reliable data are abundant in literature. Among these data, those concerning 16 different biological systems were selected, leading to predictive CoMFA QSAR in 14 of the cases. This is attested by cross-validation and bootstrapping, which also authorize the prediction of the chlorophenols toxicity values, when they are missing. The quality of obtained CoMFA models and the applicability of the method are discussed. The results are very promising, and they encourage further investigation into CoMFA in ecotoxicology. (C) 1995 Academic Press, Inc.
引用
收藏
页码:37 / 48
页数:12
相关论文
共 39 条
[1]   CHLORINATED PHENOLS - OCCURRENCE, TOXICITY, METABOLISM, AND ENVIRONMENTAL-IMPACT [J].
AHLBORG, UG ;
THUNBERG, TM .
CRC CRITICAL REVIEWS IN TOXICOLOGY, 1980, 7 (01) :1-35
[2]   INHIBITING ACTION OF CHLORO-PHENOLS AND NITRO-PHENOLS ON BIODEGRADATION OF PHENOL - A STRUCTURE-TOXICITY RELATIONSHIP [J].
BELTRAME, P ;
BELTRAME, PL ;
CARNITI, P .
CHEMOSPHERE, 1984, 13 (01) :3-9
[3]   COMPARATIVE MOLECULAR-FIELD ANALYSIS OF SOME CLODRONIC ACID-ESTERS [J].
BJORKROTH, JP ;
PAKKANEN, TA ;
LINDROOS, J ;
POHJALA, E ;
HANHIJARVI, H ;
LAUREN, L ;
HANNUNIEMI, R ;
JUHAKOSKI, A ;
KIPPO, K ;
KLEIMOLA, T .
JOURNAL OF MEDICINAL CHEMISTRY, 1991, 34 (08) :2338-2343
[4]  
Briens F., 1994, SAR QSAR ENVIRON RES, V2, P147
[5]   COMFA VALIDATION OF THE SUPERPOSITION OF 6 CLASSES OF COMPOUNDS WHICH BLOCK GABA RECEPTORS NONCOMPETITIVELY [J].
CALDER, JA ;
WYATT, JA ;
FRENKEL, DA ;
CASIDA, JE .
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1993, 7 (01) :45-60
[6]   THE PROBABILITY OF CHANCE CORRELATION USING PARTIAL LEAST-SQUARES (PLS) [J].
CLARK, M ;
CRAMER, RD .
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1993, 12 (02) :137-145
[7]  
Clark M, 1990, TETRAHEDRON COMPUT M, V3, P47, DOI DOI 10.1016/0898-5529(90)90120-W
[8]   THE FUNGITOXICITY OF CHLOROPHENOLS TO THE PATHOGENIC FUNGI, FUSARIUM-OXYSPORUM AND RHIZOCTONIA-SOLANI - A STRUCTURE ACTIVITY RELATIONSHIP STUDY [J].
COHEN, E ;
GAMLIEL, A ;
KATAN, J .
PESTICIDE SCIENCE, 1988, 24 (02) :139-146
[9]  
Cramer R D 3rd, 1989, Prog Clin Biol Res, V291, P161
[10]   CROSS-VALIDATION, BOOTSTRAPPING, AND PARTIAL LEAST-SQUARES COMPARED WITH MULTIPLE-REGRESSION IN CONVENTIONAL QSAR STUDIES [J].
CRAMER, RD ;
BUNCE, JD ;
PATTERSON, DE ;
FRANK, IE .
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1988, 7 (01) :18-25