MULTIVARIATE QSBR MODELING OF BIODEHALOGENATION HALF-LIVES OF HALOGENATED ALIPHATIC-HYDROCARBONS

被引：8

作者：

ERIKSSON, L

JONSSON, J

TYSKLIND, M

机构：

[1] UMEA UNIV, DEPT ORGAN CHEM, CHEMOMETR RES GRP, S-90187 UMEA, SWEDEN

[2] UMEA UNIV, DEPT MICROBIOL, S-90187 UMEA, SWEDEN

[3] UMEA UNIV, INST ENVIRONM CHEM, S-90187 UMEA, SWEDEN

来源：

ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY | 1995年 / 14卷 / 02期

关键词：

BIODEHALOGENATION; QUANTITATIVE STRUCTURE BIODEGRADABILITY RELATIONSHIPS (QSBRS); VALIDATION; MULTIVARIATE DATA ANALYSIS; HALOGENATED ALIPHATIC HYDROCARBONS;

D O I：

10.1002/etc.5620140205

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

Multivariate quantitative structure-biodegradability relationships (QSBRs) were developed for a series of 20 halogenated aliphatic hydrocarbons investigated for their microbial biodehalogenation (expressed as half-lives). These QSBRs are based on a battery of quantum-chemical descriptors and the use of the multivariate data analytical techniques principal component analysis (PCA) and partial least-squares projections to latent structures (PLS). The developed models are introduced and discussed from a multivariate data analytical perspective, and much emphasis is placed on the elucidation of the predictive significance of the developed relationships. It is shown that multivariate QSBRs can be formulated for three sets of microorganisms and compounds. These QSBRs can be used to predict biodehalogenation properties for yet untested compounds.

引用

页码：209 / 217

页数：9

共 31 条

[1]

Howard P.H., Boethling R.S., Stiteler W.M., Meylan W.M., Hueber A.E., Beauman J.A., Larosche M.E., Predictive model for aerobic biodegradability developed from a file of evaluated biodegradation data, Environ. Toxicol. Chem., 11, pp. 593-603, (1992)

[2]

Rorije E., Peijnenburg W.J.G.M., Review on QSAR models for the transformation of organic chemicals under environmental conditions, (1993)

[3]

Wolfe N.L., Paris D.F., Steen W.C., Baughman G.L., Correlation of microbial degradation rates with chemical structure, Environ. Sci. Technol., 14, pp. 1143-1144, (1980)

[4]

Paris D.F., Wolfe N.L., Steen W.C., Structure‐activity relationships in microbial transformation of phenols, Appl. Environ. Microbiol., 44, pp. 153-158, (1982)

[5]

Pitter P., Correlation of microbial degradation rates with the chemical structure, Acta Hydrochim. Hydrobiol., 18, pp. 453-460, (1985)

[6]

Boethling R.S., Sabljic A., Screening‐level model for aerobic biodegradability based on a survey of expert knowledge, Environ. Sci. Technol., 23, pp. 672-679, (1989)

[7]

Tabak H.H., Govind R., Prediction of biodegradation kinetics using a nonlinear group contribution method, Environ. Toxicol. Chem., 12, pp. 251-260, (1993)

[8]

Klopman G., Balthasar D.M., Rosenkrantz H.S., Application of the computer‐automated structure evaluation (CASE) program to the study of structure‐biodegradation relationships of miscellaneous chemicals, Environ. Toxicol. Chem., 12, pp. 231-240, (1993)

[9]

Cambon B., Devillers J., New trends in structure‐biodegradability relationships, Quant. Struct. Act. Relat., 12, pp. 49-56, (1993)

[10]

Okey R.W., Stensel H.D., A QSBR development procedure for aromatic xenobiotic degradation by unacclimated bacteria, Water Environ. Res., 65, pp. 772-780, (1993)

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