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122221．2141012．210023lgIC50－KowPLS。。lgKowEhomo。lgIC50EhomolgKow。X703C1000－4602201401－0066－04JointInhibitionofPhenolicCompoundsonActivityofNitrifyingGranulesWEIXiang12WUYong-gang2DINGLi-li2ＲENHong-qiang21．ConstructionBureauofXishanDistrictWuxi214101China2．StateKeyLaboratoryofPollutionControlandＲesourceＲeuseSchoolofEnvironmentNanjingUniversityNanjing210023ChinaAbstractInordertostudytheeffectofphenoliccompoundmixturesontheactivityofnitrifyinggranulesthejointinhibitionlgIC50ofphenoliccompoundsontheactivityofnitrifyinggranuleswastested．Themodelforpredictingthejointinhibitionofphenoliccompoundsontheactivityofnitrifyinggranuleswasdevelopedbyapplyingthequantumchemicaldescriptorsandtheoctanol-waterpartitioningcoefficientsofthemixturesandusingapartialleastsquaresPLSalgorithm．Theresultsshowedthattheeffectsonthejointinhibitionofthemixtureswereadditive．ThemainfactorsaffectingthejointinhibitionofphenoliccompoundsontheactivityofnitrifyinggranuleswerelgKowandEhomo．ThelgIC50valueofjointinhibitionincreasedwithincreasingEhomoandwithdecreasinglgKow．KeywordsphenoliccompoundquantumchemicaldescriptorjointinhibitionpartialleastsquaresPLSBS2005050123。45。。6～8。·66·30120141CHINAWATEＲ＆WASTEWATEＲVol．30No．1Jan．2014IC50－KowPLS。11.1、、1～4。。1∶1、、6350mg/L。10mL59．5gMLVSS/L1000mLNH4Cl800mLpH7．830℃。。1.2UV－1810。IC504hSPSS13．0probit。Q9。1.3Altenburger10lgKowlgKow=lg∑ni=1xiKowi1nxiiKowii－。ChemOffice2005MOPAC－PM311△HOF、u、Ehomo、Elumo、CCＲ、EE、TE61。1Tab．1CalculationresultsofmixturesparametersMwuEhomoElumoCCＲEETElgKow11+2222．6682．93697－9．47878－0．26907811591．2－14290．2－2698．951．65921+3202．2492．78127－9．199994．28E－0211521．0－14012．4－2491．371．78131+4204．2223．28386－8．991126．89E－0211873．0－14533．9－2660．891．11142+3236．6943．83032－9．22679－3．16E－0212978．2－15829．5－2851．301．95152+4238．6673．13958－8．92330－0．42840813598．0－16618．5－3020．501．11363+4218．2482．87292－8．972658．32E－0213368．3－16181．4－2813．091．18671+2+3330．8055．29072－9．11322－0．19557824171．3－28192．0－4020．732．55981+2+4332．7784．21052－7．84288－0．74237423462．3－27644．6－4182．291．13391+3+4312．362．27529－8．03617－0．36732724814．9－28791．6－3976．671．200102+3+4346．8055．75697－8．52004－0．36586925244．6－29578．0－4333．381．206111+2+3+4440．9162．95260－8．09460－0．54359739967．6－45470．2－5502．621．2171.4SIMCA－P11．5PLS。PLSA、PLSQ2cum、Ｒp1112。PLSQ2PLS0．097。Q2cum＞0．5。SE·76·．watergasheat．com301。SESE=∑ni=1lgIC50iexpe－lgIC50ipred2n－A槡－12n。22.1、4112。、IC5032．61μmol/LIC50337．33μmol/L。。2IC50Tab．2JointinhibitionIC50ofmixturesIC50/μmol·L－1Q1+236．510．621+365．340．761+4337．330．762+349．400．762+4304．570．803+4323．420．841+2+332．611．121+2+4281．650．621+3+4326．570．592+3+4278．830．661+2+3+4261．200．67Keplinger11。13。2.2211lgIC501SIMAC－P11．5PLS。PLSVIPVIP＞1。VIPQ2cumＲp。PLS。VIPa5．087、b5．958lgKowVIP1．139a－0．598、b－0．544EhomoVIP0．837a0．439、b0．341。PLSblgIC50=5．958－0．544lgKow+0．341Ehomo3n=11Q2cum=0．826Ｒ=0．915p＜0．001。Ｒ2Xadjcum=0．77Ｒ2Yadjcum=0．838Eig=1．54SE=0．181Ｒ2XadjcumＲ2YadjcumXYEigPLS。1PLS77%83．8%。11Ｒ0．915p＜0．001。Q2cum0．8260．50。lgIC501。1lgIC50Fig．1ＲelationshipofobservedandpredictedlgIC50lgKowVIP1．1391EhomoVIP0．8371lgIC50。·86·301．watergasheat．comlgIC50EhomolgKow。3①—Cl、—CH3—OH11。②PLS－。Q2cum0．826。③lgKowEhomo。lgIC50EhomolgKow。1．M．1997．2ＲenSAsceMFrymierPD．Toxicityestimationofphe-noliccompoundsbybioluminescentbacteriumJ．JEn-vironEng20031294328－335．3．M．1989．4．/J．201228512－15．5．M．2004．6．－J．2010481811－1814．7．J．20082127－30．8．J．20077246－48．9．M．2000．10AltenburgerＲNendzaMSchuurmannG．Mixturetox-icityanditsmodelingbyquantitativestructure-activityrelationshipsJ．EnvironToxicolChem20032281900－1915．11ＲandicMPompeM．ThevariablemoleculardescriptorsbasedondistancerelatedmatricesJ．JChemInfCom-putSci2001413575－581．12．J．200424181－84．13．M．1994．1976－。E－mailxiangwei1123@163．com2013－09－22·96·．watergasheat．com301