EXTERNAL VALIDATION OF A QSAR FOR THE ACUTE TOXICITY OF HALOGENATED ALIPHATIC-HYDROCARBONS

被引：17

作者：

ERIKSSON, L ^{[1
]}

JONSSON, J ^{[1
]}

BERGLIND, R ^{[1
]}

机构：

[1] NATL DEF RES ESTAB, NBC DEF RES, S-90182 UMEA, SWEDEN

来源：

ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY | 1993年 / 12卷 / 07期

关键词：

VALIDATION OF QSAR; EXPERIMENTAL DESIGN; MULTIVARIATE QSAR; PLS; HALOGENATED ALIPHATIC HYDROCARBONS;

D O I：

10.1002/etc.5620120706

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

The validation of the predictive capability of a quantitative structure-activity relationship (QSAR) is a significant step toward the construction of a reliable model. This point is discussed and illustrated with data for a class of halogenated aliphatic hydrocarbons. For this class of compounds, a QSAR concerning their acute toxicity toward rat was recently published. This QSAR is verified in this study by selecting and testing an external validation set comprising six compounds. The QSAR is also used for predicting the acute toxicity of 38 nontested members of this class.

引用

页码：1185 / 1191

页数：7

共 20 条

[11]

LARSSON R, 1989, 803 NBC DEF RES REP, P2

[12] PLS MODELING OF STRUCTURE-ACTIVITY-RELATIONSHIPS OF CATECHOL O-METHYLTRANSFERASE INHIBITORS [J].

LOTTA, T ;

TASKINEN, J ;

BACKSTROM, R ;

NISSINEN, E .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (03) :253-272

[13]

LUNDSTEDT T, 1991, DRUG NEWS PERSPECT, V4, P468

[14]

Morgan E., 1991, CHEMOMETRICS EXPT DE

[15] 3-D QSAR ANALYSIS OF STEROID PROTEIN INTERACTIONS - THE USE OF DIFFERENCE MAPS [J].

NORINDER, U .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1991, 5 (05) :419-426

[16] STRUCTURE-ACTIVITY-RELATIONSHIPS IN TOXICOLOGY AND ECOTOXICOLOGY - AN ASSESSMENT [J].

TURNER, L ;

CHOPLIN, F ;

DUGARD, P ;

HERMENS, J ;

JAECKH, R ;

MARSMANN, M ;

ROBERTS, D .

TOXICOLOGY IN VITRO, 1987, 1 (03) :143-171

[17] VALIDATION OF QSARS [J].

WOLD, S .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1991, 10 (03) :191-193

[18] CROSS-VALIDATORY ESTIMATION OF NUMBER OF COMPONENTS IN FACTOR AND PRINCIPAL COMPONENTS MODELS [J].

WOLD, S .

TECHNOMETRICS, 1978, 20 (04) :397-405

[19] MULTIVARIATE QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS (QSAR) - CONDITIONS FOR THEIR APPLICABILITY [J].

WOLD, S ;

DUNN, WJ .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1983, 23 (01) :6-13

[20]

1987, ACUTE ORAL TOXICITY

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